70578437 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 17 8 8 8 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 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 16 16 16 2 10 10 15 16 6 8 9 17 7 10 18 11 12 19 20 21 22 23 24 13 25 14 26 15 27 15 28 29 30 31 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 5 7 10 18 3 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 5.4641 4.5981 5.4641 3.732 2.866 3.732 3.732 2.866 2 4.5981 4.5981 2.866 4.5981 2.866 3.732 2.866 2.866 3.732 3.486 2.866 2.246 1.69 1.4631 2.31 5.135 2.3291 5.135 2.3291 2.556 2.3291 3.176 3.25 2.75 1.25 -2.75 1.75 1.25 0.25 2.75 1.25 1.75 -0.25 -0.25 -1.25 -1.25 -1.75 -3.25 1.13 1.87 2.75 3.37 2.75 1.7869 0.94 0.7131 0.06 0.06 -1.56 -1.56 -2.7131 -3.56 -3.7869 3 8 8 8 8 8 8 6 7 7 11 12 13 14 10 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A00000000000D04809802320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A80788C8F08EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 chloro 2-(4-methoxyphenyl)-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxyphenyl)-3-methylbutanoic acid chloro ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 chloro 2-(4-methoxyphenyl)-3-methylbutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 chloro 2-(4-methoxyphenyl)-3-methylbutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 chloranyl 2-(4-methoxyphenyl)-3-methyl-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxyphenyl)-3-methyl-butyric acid chloro ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H15ClO3/c1-8(2)11(12(14)16-13)9-4-6-10(15-3)7-5-9/h4-8,11H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZKTHYKVSKWFRQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.0709720 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H15ClO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.70 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C1=CC=C(C=C1)OC)C(=O)OCl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C1=CC=C(C=C1)OC)C(=O)OCl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.0709720 16 1 0 1 0 0 0 0 1 -1