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

C35H29F3O10 — CID 58500771

IUPAC4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid
SMILESCC(c1ccc(C(=O)OCc2ccc(CO)cc2)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)OCc2ccc(CO)cc2)c1)C(F)(F)F
InChIInChI=1S/C35H29F3O10/c1-34(35(36,37)38,24-11-13-27(28(14-24)31(43)44)32(45)47-18-22-6-2-20(16-39)3-7-22)25-10-12-26(30(41)42)29(15-25)33(46)48-19-23-8-4-21(17-40)5-9-23/h2-15,39-40H,16-19H2,1H3,(H,41,42)(H,43,44)
InChIKeyGFRGYBYOLPUEOQ-UHFFFAOYSA-N
MW666.60 g/mol
LogP5.65
Rot. Bonds12

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

4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid (PubChem CID 58500771) has the molecular formula C35H29F3O10 and a molecular weight of 666.60 g/mol. Its IUPAC name is 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid
PubChem CID58500771
Molecular FormulaC35H29F3O10
Molecular Weight666.60 g/mol
Exact Mass666.17
IUPAC Name4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid
SMILESCC(c1ccc(C(=O)OCc2ccc(CO)cc2)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)OCc2ccc(CO)cc2)c1)C(F)(F)F
InChIInChI=1S/C35H29F3O10/c1-34(35(36,37)38,24-11-13-27(28(14-24)31(43)44)32(45)47-18-22-6-2-20(16-39)3-7-22)25-10-12-26(30(41)42)29(15-25)33(46)48-19-23-8-4-21(17-40)5-9-23/h2-15,39-40H,16-19H2,1H3,(H,41,42)(H,43,44)
InChIKeyGFRGYBYOLPUEOQ-UHFFFAOYSA-N
XLogP5.65
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.60
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid (CID 58500771) is 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid is CC(c1ccc(C(=O)OCc2ccc(CO)cc2)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)OCc2ccc(CO)cc2)c1)C(F)(F)F.
What is the InChIKey of 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid?
The InChIKey is GFRGYBYOLPUEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3O10/c1-34(35(36,37)38,24-11-13-27(28(14-24)31(43)44)32(45)47-18-22-6-2-20(16-39)3-7-22)25-10-12-26(30(41)42)29(15-25)33(46)48-19-23-8-4-21(17-40)5-9-23/h2-15,39-40H,16-19H2,1H3,(H,41,42)(H,43,44).
What are the key properties of 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid?
4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid has a molecular weight of 666.60 g/mol, XLogP of 5.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 58500771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).