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

C35H26F6O8 — CID 59222495

IUPAC4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
SMILESCc1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C35H26F6O8/c1-19-3-7-21(8-4-19)17-48-31(46)26-14-12-23(15-27(26)30(44)45)33(34(36,37)38,35(39,40)41)24-11-13-25(29(42)43)28(16-24)32(47)49-18-22-9-5-20(2)6-10-22/h3-16H,17-18H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyPOAMGEZRVWBZHR-UHFFFAOYSA-N
MW688.57 g/mol
LogP7.82
Rot. Bonds10

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

4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid (PubChem CID 59222495) has the molecular formula C35H26F6O8 and a molecular weight of 688.57 g/mol. Its IUPAC name is 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
PubChem CID59222495
Molecular FormulaC35H26F6O8
Molecular Weight688.57 g/mol
Exact Mass688.15
IUPAC Name4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
SMILESCc1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C35H26F6O8/c1-19-3-7-21(8-4-19)17-48-31(46)26-14-12-23(15-27(26)30(44)45)33(34(36,37)38,35(39,40)41)24-11-13-25(29(42)43)28(16-24)32(47)49-18-22-9-5-20(2)6-10-22/h3-16H,17-18H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyPOAMGEZRVWBZHR-UHFFFAOYSA-N
XLogP7.82
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.57
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid (CID 59222495) is 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid is Cc1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
The InChIKey is POAMGEZRVWBZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F6O8/c1-19-3-7-21(8-4-19)17-48-31(46)26-14-12-23(15-27(26)30(44)45)33(34(36,37)38,35(39,40)41)24-11-13-25(29(42)43)28(16-24)32(47)49-18-22-9-5-20(2)6-10-22/h3-16H,17-18H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid?
4-[2-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid has a molecular weight of 688.57 g/mol, XLogP of 7.82, 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]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid is sourced from PubChem (CID 59222495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).