4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid

C33H22F6O8 — CID 59222499

IUPAC4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
SMILESO=C(O)c1cc(C(c2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C33H22F6O8/c34-32(35,36)31(33(37,38)39,21-12-14-24(25(15-21)28(42)43)29(44)46-17-19-7-3-1-4-8-19)22-11-13-23(27(40)41)26(16-22)30(45)47-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,40,41)(H,42,43)
InChIKeyAHLIXYHPIRUMTO-UHFFFAOYSA-N
MW660.52 g/mol
LogP7.21
Rot. Bonds10

About 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid

4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid (PubChem CID 59222499) has the molecular formula C33H22F6O8 and a molecular weight of 660.52 g/mol. Its IUPAC name is 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
PubChem CID59222499
Molecular FormulaC33H22F6O8
Molecular Weight660.52 g/mol
Exact Mass660.12
IUPAC Name4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
SMILESO=C(O)c1cc(C(c2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C33H22F6O8/c34-32(35,36)31(33(37,38)39,21-12-14-24(25(15-21)28(42)43)29(44)46-17-19-7-3-1-4-8-19)22-11-13-23(27(40)41)26(16-22)30(45)47-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,40,41)(H,42,43)
InChIKeyAHLIXYHPIRUMTO-UHFFFAOYSA-N
XLogP7.21
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.52
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic 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-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?
The IUPAC name of 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid (CID 59222499) is 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?
The canonical SMILES for 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid is O=C(O)c1cc(C(c2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?
The InChIKey is AHLIXYHPIRUMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6O8/c34-32(35,36)31(33(37,38)39,21-12-14-24(25(15-21)28(42)43)29(44)46-17-19-7-3-1-4-8-19)22-11-13-23(27(40)41)26(16-22)30(45)47-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,40,41)(H,42,43).
What are the key properties of 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?
4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid has a molecular weight of 660.52 g/mol, XLogP of 7.21, 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-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid is sourced from PubChem (CID 59222499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).