2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C35H36ClNO5 — CID 2864932

IUPAC2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1OC
InChIInChI=1S/C35H36ClNO5/c1-4-17-41-30-15-12-25(21-31(30)40-3)33-32(35(39)42-18-16-23-8-6-5-7-9-23)22(2)37-28-19-26(20-29(38)34(28)33)24-10-13-27(36)14-11-24/h5-15,21,26,33,37H,4,16-20H2,1-3H3
InChIKeyNHSDRWCENVXPMA-UHFFFAOYSA-N
MW586.13 g/mol
LogP7.28
Rot. Bonds10

About 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864932) has the molecular formula C35H36ClNO5 and a molecular weight of 586.13 g/mol. Its IUPAC name is 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2864932
Molecular FormulaC35H36ClNO5
Molecular Weight586.13 g/mol
Exact Mass585.23
IUPAC Name2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1OC
InChIInChI=1S/C35H36ClNO5/c1-4-17-41-30-15-12-25(21-31(30)40-3)33-32(35(39)42-18-16-23-8-6-5-7-9-23)22(2)37-28-19-26(20-29(38)34(28)33)24-10-13-27(36)14-11-24/h5-15,21,26,33,37H,4,16-20H2,1-3H3
InChIKeyNHSDRWCENVXPMA-UHFFFAOYSA-N
XLogP7.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.13
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 92907423
propyl (4R,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98144546
2-phenoxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182307
propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51465947
propyl (4S,7R)-7-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51456331
propyl (4R,7R)-7-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51456330
2-phenylethyl (4R,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182835
2-phenylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 996151
2-phenylethyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007572
2-phenylethyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007577
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420060
ethyl (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110262

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864932) is 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1OC.
What is the InChIKey of 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is NHSDRWCENVXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClNO5/c1-4-17-41-30-15-12-25(21-31(30)40-3)33-32(35(39)42-18-16-23-8-6-5-7-9-23)22(2)37-28-19-26(20-29(38)34(28)33)24-10-13-27(36)14-11-24/h5-15,21,26,33,37H,4,16-20H2,1-3H3.
What are the key properties of 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 586.13 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).