3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

C25H23ClN2O3 — CID 118719873

IUPAC3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCC(=O)N1c2ccc(-c3cccc(C(=O)O)c3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C25H23ClN2O3/c1-15-12-23(27-21-9-7-20(26)8-10-21)22-14-18(6-11-24(22)28(15)16(2)29)17-4-3-5-19(13-17)25(30)31/h3-11,13-15,23,27H,12H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
InChIKeyVQFWLAVCHMSMML-NPMXOYFQSA-N
MW434.92 g/mol
LogP6.00
Rot. Bonds4

About 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (PubChem CID 118719873) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
PubChem CID118719873
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCC(=O)N1c2ccc(-c3cccc(C(=O)O)c3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C25H23ClN2O3/c1-15-12-23(27-21-9-7-20(26)8-10-21)22-14-18(6-11-24(22)28(15)16(2)29)17-4-3-5-19(13-17)25(30)31/h3-11,13-15,23,27H,12H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
InChIKeyVQFWLAVCHMSMML-NPMXOYFQSA-N
XLogP6.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid with MolForge

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Related Compounds

4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid
CID 52912222
(S)-4-(1-(1-(3-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23634376
(S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661014
4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52932793
4-{(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydro-6-quinolinyl}benzamide
CID 68161669
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870
4-((2S,4R)-1-Acetyl-2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid
CID 68184871
3-[[4-([6-[Bis(4-chlorophenyl)methyl]-2-hydroxyquinolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 118324005
4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid
CID 118324098
4-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118324101
Benzoic acid, 4-(2-oxo-2-((1-(2-(1-piperidinyl)phenyl)butyl)amino)ethyl)-
CID 3021471
Oxalyl-aryl-amino benzoic acid-based inhibitor 8b
CID 23647190

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The IUPAC name of 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (CID 118719873) is 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.
What is the SMILES notation for 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The canonical SMILES for 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is CC(=O)N1c2ccc(-c3cccc(C(=O)O)c3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C.
What is the InChIKey of 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The InChIKey is VQFWLAVCHMSMML-NPMXOYFQSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-15-12-23(27-21-9-7-20(26)8-10-21)22-14-18(6-11-24(22)28(15)16(2)29)17-4-3-5-19(13-17)25(30)31/h3-11,13-15,23,27H,12H2,1-2H3,(H,30,31)/t15-,23+/m0/s1.
What are the key properties of 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid has a molecular weight of 434.92 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 118719873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).