2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid

C29H29ClN2O5 — CID 143284792

IUPAC2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid
SMILESCCN(C(=O)[C@H]1CCN(C(=O)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O5/c1-4-31(21-13-11-20(30)12-14-21)27(34)24-17-18-32(25-8-6-5-7-23(24)25)26(33)19-9-15-22(16-10-19)37-29(2,3)28(35)36/h5-16,24H,4,17-18H2,1-3H3,(H,35,36)/t24-/m0/s1
InChIKeyJZOCQQXNXFPVJZ-DEOSSOPVSA-N
MW521.01 g/mol
LogP5.77
Rot. Bonds7

About 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid

2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid (PubChem CID 143284792) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid
PubChem CID143284792
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid
SMILESCCN(C(=O)[C@H]1CCN(C(=O)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O5/c1-4-31(21-13-11-20(30)12-14-21)27(34)24-17-18-32(25-8-6-5-7-23(24)25)26(33)19-9-15-22(16-10-19)37-29(2,3)28(35)36/h5-16,24H,4,17-18H2,1-3H3,(H,35,36)/t24-/m0/s1
InChIKeyJZOCQQXNXFPVJZ-DEOSSOPVSA-N
XLogP5.77
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid
CID 143284727
ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate
CID 143284843
3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid
CID 143284775
2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid
CID 58732779
4-[4-[4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 67164811
4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 140509528
(2R,4R)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165711
ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate
CID 67166265
5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid
CID 58732786
(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732771
N-(4-chlorophenyl)-N-ethyl-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165820
N-(4-chlorophenyl)-N-ethyl-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165901

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid (CID 143284792) is 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid is CCN(C(=O)[C@H]1CCN(C(=O)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JZOCQQXNXFPVJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-4-31(21-13-11-20(30)12-14-21)27(34)24-17-18-32(25-8-6-5-7-23(24)25)26(33)19-9-15-22(16-10-19)37-29(2,3)28(35)36/h5-16,24H,4,17-18H2,1-3H3,(H,35,36)/t24-/m0/s1.
What are the key properties of 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid?
2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 521.01 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143284792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).