benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H25Cl2NO3 — CID 38989695

IUPACbenzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C30H25Cl2NO3/c1-18-27(30(35)36-17-19-8-4-2-5-9-19)28(23-13-12-22(31)16-24(23)32)29-25(33-18)14-21(15-26(29)34)20-10-6-3-7-11-20/h2-13,16,21,28,33H,14-15,17H2,1H3/t21-,28-/m0/s1
InChIKeyQCQXLAVSGJTQPS-KMRXNPHXSA-N
MW518.44 g/mol
LogP7.10
Rot. Bonds5

About benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 38989695) has the molecular formula C30H25Cl2NO3 and a molecular weight of 518.44 g/mol. Its IUPAC name is benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID38989695
Molecular FormulaC30H25Cl2NO3
Molecular Weight518.44 g/mol
Exact Mass517.12
IUPAC Namebenzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C30H25Cl2NO3/c1-18-27(30(35)36-17-19-8-4-2-5-9-19)28(23-13-12-22(31)16-24(23)32)29-25(33-18)14-21(15-26(29)34)20-10-6-3-7-11-20/h2-13,16,21,28,33H,14-15,17H2,1H3/t21-,28-/m0/s1
InChIKeyQCQXLAVSGJTQPS-KMRXNPHXSA-N
XLogP7.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 44576540
benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121062
methyl 7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3131391
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360798
benzyl (4S,7R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360341
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399730
ethyl (4S,7S)-4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110254
benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399197
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113418
propyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864216
benzyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117587
methyl (4S,7R)-4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359789

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 38989695) is benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1.
What is the InChIKey of benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QCQXLAVSGJTQPS-KMRXNPHXSA-N. The full InChI is InChI=1S/C30H25Cl2NO3/c1-18-27(30(35)36-17-19-8-4-2-5-9-19)28(23-13-12-22(31)16-24(23)32)29-25(33-18)14-21(15-26(29)34)20-10-6-3-7-11-20/h2-13,16,21,28,33H,14-15,17H2,1H3/t21-,28-/m0/s1.
What are the key properties of benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 518.44 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 38989695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).