2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid

C32H26N2O3 — CID 23648472

IUPAC2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
SMILESCc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(C(=O)c3ccccc3)cnc12
InChIInChI=1S/C32H26N2O3/c1-21-7-5-12-27-30(28(20-34-31(21)27)32(37)24-8-3-2-4-9-24)25-10-6-11-26(18-25)33-19-23-15-13-22(14-16-23)17-29(35)36/h2-16,18,20,33H,17,19H2,1H3,(H,35,36)
InChIKeyAJSJAQQMFKYODQ-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.68
Rot. Bonds8

About 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid

2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid (PubChem CID 23648472) has the molecular formula C32H26N2O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
PubChem CID23648472
Molecular FormulaC32H26N2O3
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
SMILESCc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(C(=O)c3ccccc3)cnc12
InChIInChI=1S/C32H26N2O3/c1-21-7-5-12-27-30(28(20-34-31(21)27)32(37)24-8-3-2-4-9-24)25-10-6-11-26(18-25)33-19-23-15-13-22(14-16-23)17-29(35)36/h2-16,18,20,33H,17,19H2,1H3,(H,35,36)
InChIKeyAJSJAQQMFKYODQ-UHFFFAOYSA-N
XLogP6.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

FK-143
CID 178077
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2,2-difluoroacetic acid
CID 11169139
{4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl}Acetic Acid
CID 11191949
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 16090330
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}methyl)amino]phenyl}acetic acid
CID 16090331
(4-{[{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}(Methyl)Amino]Methyl}Phenyl)Acetic Acid
CID 16090332
[4-({[3-(3-Benzyl-8-Methylquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 16739344
2-{4-[({3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648467
{4-[({3-[3-Phenyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Phenyl} Acetic Acid
CID 23648468
2-(4-{[(3-{3-[Hydroxy(phenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl}phenyl)amino]methyl}phenyl)acetic acid
CID 23648469
2-{4-[({3-[3-Cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid (CID 23648472) is 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid is Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(C(=O)c3ccccc3)cnc12.
What is the InChIKey of 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The InChIKey is AJSJAQQMFKYODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O3/c1-21-7-5-12-27-30(28(20-34-31(21)27)32(37)24-8-3-2-4-9-24)25-10-6-11-26(18-25)33-19-23-15-13-22(14-16-23)17-29(35)36/h2-16,18,20,33H,17,19H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid has a molecular weight of 486.57 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3-benzoyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23648472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).