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

C32H28N2O2 — CID 16739344

IUPAC2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
SMILESCc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C32H28N2O2/c1-22-7-5-12-29-31(27(21-34-32(22)29)17-23-8-3-2-4-9-23)26-10-6-11-28(19-26)33-20-25-15-13-24(14-16-25)18-30(35)36/h2-16,19,21,33H,17-18,20H2,1H3,(H,35,36)
InChIKeyFVKYONNSLLCHIF-UHFFFAOYSA-N
MW472.59 g/mol
LogP7.04
Rot. Bonds8

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

2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid (PubChem CID 16739344) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
PubChem CID16739344
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
SMILESCc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C32H28N2O2/c1-22-7-5-12-29-31(27(21-34-32(22)29)17-23-8-3-2-4-9-23)26-10-6-11-28(19-26)33-20-25-15-13-24(14-16-25)18-30(35)36/h2-16,19,21,33H,17-18,20H2,1H3,(H,35,36)
InChIKeyFVKYONNSLLCHIF-UHFFFAOYSA-N
XLogP7.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid (CID 16739344) is 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid is Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The InChIKey is FVKYONNSLLCHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2/c1-22-7-5-12-29-31(27(21-34-32(22)29)17-23-8-3-2-4-9-23)26-10-6-11-28(19-26)33-20-25-15-13-24(14-16-25)18-30(35)36/h2-16,19,21,33H,17-18,20H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid has a molecular weight of 472.59 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3-benzyl-8-methylquinolin-4-yl)anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 16739344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).