4165466 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 17 8 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 15 3 4 5 17 18 6 19 20 7 8 9 10 11 21 12 22 13 23 14 24 15 25 15 26 16 27 16 28 29 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 2.866 3.732 2.866 3.732 2.866 4.5981 2 3.732 5.4641 4.5981 2 3.732 6.3301 5.4641 2.866 6.3301 2.654 2.2554 3.52 3.1215 1.4631 4.269 5.4641 4.0611 1.4631 4.269 6.8671 5.4641 6.8671 -3.75 0.75 0.25 1.75 -0.75 2.25 -1.25 -1.25 1.75 3.25 -2.25 -2.25 2.25 3.75 -2.75 3.25 0.8326 0.1423 2.3326 1.6423 -0.94 -0.94 1.13 3.56 -2.56 -2.56 1.94 4.37 3.56 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 12 13 14 7 8 9 10 11 12 13 14 15 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 181 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0702000040000000000000000000000000000000000306000000000000000014000001A02000000000C02A09822300080000400800220420000020000200500088800000A8808262281331882300024C00108A80780C0200E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(benzyloxymethyl)-4-chloro-benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloro-4-(phenylmethoxymethyl)benzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloro-4-(phenylmethoxymethyl)benzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-chloranyl-4-(phenylmethoxymethyl)benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(benzoxymethyl)-4-chloro-benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H13ClO/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9H,10-11H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VIJFOKQODAFITK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 232.065493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H13ClO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 232.70542 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)COCC2=CC=C(C=C2)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)COCC2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 9.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 232.065493 16 0 0 0 0 0 0 0 1 1