70150383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 11 6 18 4 6 7 9 19 20 8 10 11 8 11 21 22 12 13 14 23 24 15 25 16 26 27 28 29 17 30 17 31 32 33 34 35 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6.3301 2.866 4.5981 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 5.4641 6.3301 5.4641 3.732 7.1962 6.3301 7.1962 2 4.386 3.9875 6.001 3.1951 4.8101 5.2087 6.3301 4.9272 3.422 3.1951 4.042 7.7331 6.3301 7.7331 1.69 1.4631 2.31 -1.75 0.25 0.25 1.25 -1.75 -0.25 -0.25 -1.25 1.75 -2.75 -1.25 1.25 2.75 -3.25 1.75 3.25 2.75 -0.25 1.8326 1.1423 0.06 -1.56 -3.3326 -2.6423 0.63 3.06 -2.7131 -3.56 -3.7869 1.44 3.87 3.06 0.2869 -0.56 -0.7869 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 9 9 12 13 15 16 6 7 8 11 8 11 12 13 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC048098023206800004008002204200000208002020040888000608A80C262284311A80302024C01108AA1780C0F00E40100110000880008020022000110000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyl-5-bromo-4-ethyl-2-methoxy-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-ethyl-4-methoxy-5-(phenylmethyl)benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyl-5-bromo-4-ethyl-2-methoxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyl-5-bromo-4-ethyl-2-methoxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-2-ethyl-4-methoxy-5-(phenylmethyl)benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyl-5-bromo-4-ethyl-2-methoxy-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H17BrO/c1-3-13-11-16(18-2)14(10-15(13)17)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BVIRUSPBLWOHHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.04628 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(C=C1Br)CC2=CC=CC=C2)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(C=C1Br)CC2=CC=CC=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.04628 18 0 0 0 0 0 0 0 1 -1