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

C32H35ClN2O5 — CID 140509528

IUPAC4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCCN(C(=O)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(C)(C)C(=O)O)cc2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C32H35ClN2O5/c1-5-34(24-14-12-23(33)13-15-24)30(37)27-20-21(2)35(28-9-7-6-8-26(27)28)29(36)22-10-16-25(17-11-22)40-19-18-32(3,4)31(38)39/h6-17,21,27H,5,18-20H2,1-4H3,(H,38,39)/t21-,27+/m0/s1
InChIKeyYDJHVWYTXILPJN-KDYSTLNUSA-N
MW563.09 g/mol
LogP6.80
Rot. Bonds9

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

4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid (PubChem CID 140509528) has the molecular formula C32H35ClN2O5 and a molecular weight of 563.09 g/mol. Its IUPAC name is 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
PubChem CID140509528
Molecular FormulaC32H35ClN2O5
Molecular Weight563.09 g/mol
Exact Mass562.22
IUPAC Name4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCCN(C(=O)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(C)(C)C(=O)O)cc2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C32H35ClN2O5/c1-5-34(24-14-12-23(33)13-15-24)30(37)27-20-21(2)35(28-9-7-6-8-26(27)28)29(36)22-10-16-25(17-11-22)40-19-18-32(3,4)31(38)39/h6-17,21,27H,5,18-20H2,1-4H3,(H,38,39)/t21-,27+/m0/s1
InChIKeyYDJHVWYTXILPJN-KDYSTLNUSA-N
XLogP6.80
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.09
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

4-[4-[4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 67164811
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
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
(2R,4R)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165711
(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
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 68926318
N-(4-chlorophenyl)-N-ethyl-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165901
5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid
CID 58732802
(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732790

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid (CID 140509528) is 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid is CCN(C(=O)[C@@H]1C[C@H](C)N(C(=O)c2ccc(OCCC(C)(C)C(=O)O)cc2)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid?
The InChIKey is YDJHVWYTXILPJN-KDYSTLNUSA-N. The full InChI is InChI=1S/C32H35ClN2O5/c1-5-34(24-14-12-23(33)13-15-24)30(37)27-20-21(2)35(28-9-7-6-8-26(27)28)29(36)22-10-16-25(17-11-22)40-19-18-32(3,4)31(38)39/h6-17,21,27H,5,18-20H2,1-4H3,(H,38,39)/t21-,27+/m0/s1.
What are the key properties of 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid?
4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid has a molecular weight of 563.09 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 140509528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).