2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31ClN2O3 — CID 66631264

IUPAC2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1NCc1ccc2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C30H31ClN2O3/c1-18-8-6-7-9-24(18)32-17-22-14-15-23-25(33-22)16-19(2)26(28(29(34)35)36-30(3,4)5)27(23)20-10-12-21(31)13-11-20/h6-16,28,32H,17H2,1-5H3,(H,34,35)
InChIKeyPTQDIHJBGZOLSQ-UHFFFAOYSA-N
MW503.04 g/mol
LogP7.72
Rot. Bonds7

About 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66631264) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66631264
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccccc1NCc1ccc2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C30H31ClN2O3/c1-18-8-6-7-9-24(18)32-17-22-14-15-23-25(33-22)16-19(2)26(28(29(34)35)36-30(3,4)5)27(23)20-10-12-21(31)13-11-20/h6-16,28,32H,17H2,1-5H3,(H,34,35)
InChIKeyPTQDIHJBGZOLSQ-UHFFFAOYSA-N
XLogP7.72
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66631264) is 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccccc1NCc1ccc2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)cc2n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PTQDIHJBGZOLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-18-8-6-7-9-24(18)32-17-22-14-15-23-25(33-22)16-19(2)26(28(29(34)35)36-30(3,4)5)27(23)20-10-12-21(31)13-11-20/h6-16,28,32H,17H2,1-5H3,(H,34,35).
What are the key properties of 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 503.04 g/mol, XLogP of 7.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66631264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).