4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid

C35H29F3O8 — CID 58500758

IUPAC4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
SMILESCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C35H29F3O8/c1-20-4-8-22(9-5-20)18-45-32(43)27-15-13-24(16-28(27)31(41)42)34(3,35(36,37)38)25-12-14-26(30(39)40)29(17-25)33(44)46-19-23-10-6-21(2)7-11-23/h4-17H,18-19H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyQOBWZCXLXKSYEE-UHFFFAOYSA-N
MW634.60 g/mol
LogP7.28
Rot. Bonds10

About 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid

4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid (PubChem CID 58500758) has the molecular formula C35H29F3O8 and a molecular weight of 634.60 g/mol. Its IUPAC name is 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
PubChem CID58500758
Molecular FormulaC35H29F3O8
Molecular Weight634.60 g/mol
Exact Mass634.18
IUPAC Name4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
SMILESCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C35H29F3O8/c1-20-4-8-22(9-5-20)18-45-32(43)27-15-13-24(16-28(27)31(41)42)34(3,35(36,37)38)25-12-14-26(30(39)40)29(17-25)33(44)46-19-23-10-6-21(2)7-11-23/h4-17H,18-19H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyQOBWZCXLXKSYEE-UHFFFAOYSA-N
XLogP7.28
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic 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 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid (CID 58500758) is 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid is Cc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The InChIKey is QOBWZCXLXKSYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3O8/c1-20-4-8-22(9-5-20)18-45-32(43)27-15-13-24(16-28(27)31(41)42)34(3,35(36,37)38)25-12-14-26(30(39)40)29(17-25)33(44)46-19-23-10-6-21(2)7-11-23/h4-17H,18-19H2,1-3H3,(H,39,40)(H,41,42).
What are the key properties of 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid has a molecular weight of 634.60 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid is sourced from PubChem (CID 58500758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).