7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid

C30H34ClNO4 — CID 160507695

IUPAC7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
SMILESCc1cc(Cl)ccc1CC(=O)CC(CCC(=O)O)c1noc(-c2ccc(CC(C)C)cc2)c1C1CC1
InChIInChI=1S/C30H34ClNO4/c1-18(2)14-20-4-6-22(7-5-20)30-28(21-8-9-21)29(32-36-30)24(11-13-27(34)35)17-26(33)16-23-10-12-25(31)15-19(23)3/h4-7,10,12,15,18,21,24H,8-9,11,13-14,16-17H2,1-3H3,(H,34,35)
InChIKeyIOXFLLQSIVKIIT-UHFFFAOYSA-N
MW508.06 g/mol
LogP7.53
Rot. Bonds12

About 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid

7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid (PubChem CID 160507695) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
PubChem CID160507695
Molecular FormulaC30H34ClNO4
Molecular Weight508.06 g/mol
Exact Mass507.22
IUPAC Name7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
SMILESCc1cc(Cl)ccc1CC(=O)CC(CCC(=O)O)c1noc(-c2ccc(CC(C)C)cc2)c1C1CC1
InChIInChI=1S/C30H34ClNO4/c1-18(2)14-20-4-6-22(7-5-20)30-28(21-8-9-21)29(32-36-30)24(11-13-27(34)35)17-26(33)16-23-10-12-25(31)15-19(23)3/h4-7,10,12,15,18,21,24H,8-9,11,13-14,16-17H2,1-3H3,(H,34,35)
InChIKeyIOXFLLQSIVKIIT-UHFFFAOYSA-N
XLogP7.53
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic 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 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?
The IUPAC name of 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid (CID 160507695) is 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?
The canonical SMILES for 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid is Cc1cc(Cl)ccc1CC(=O)CC(CCC(=O)O)c1noc(-c2ccc(CC(C)C)cc2)c1C1CC1.
What is the InChIKey of 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?
The InChIKey is IOXFLLQSIVKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-18(2)14-20-4-6-22(7-5-20)30-28(21-8-9-21)29(32-36-30)24(11-13-27(34)35)17-26(33)16-23-10-12-25(31)15-19(23)3/h4-7,10,12,15,18,21,24H,8-9,11,13-14,16-17H2,1-3H3,(H,34,35).
What are the key properties of 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?
7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid has a molecular weight of 508.06 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid is sourced from PubChem (CID 160507695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).