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

C33H25F3O8 — CID 58500790

IUPAC4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
SMILESCC(c1ccc(C(=O)OCc2ccccc2)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C33H25F3O8/c1-32(33(34,35)36,22-13-15-25(26(16-22)29(39)40)30(41)43-18-20-8-4-2-5-9-20)23-12-14-24(28(37)38)27(17-23)31(42)44-19-21-10-6-3-7-11-21/h2-17H,18-19H2,1H3,(H,37,38)(H,39,40)
InChIKeyGNVSUZQIBNOWAK-UHFFFAOYSA-N
MW606.55 g/mol
LogP6.67
Rot. Bonds10

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

4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid (PubChem CID 58500790) has the molecular formula C33H25F3O8 and a molecular weight of 606.55 g/mol. Its IUPAC name is 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
PubChem CID58500790
Molecular FormulaC33H25F3O8
Molecular Weight606.55 g/mol
Exact Mass606.15
IUPAC Name4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
SMILESCC(c1ccc(C(=O)OCc2ccccc2)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C33H25F3O8/c1-32(33(34,35)36,22-13-15-25(26(16-22)29(39)40)30(41)43-18-20-8-4-2-5-9-20)23-12-14-24(28(37)38)27(17-23)31(42)44-19-21-10-6-3-7-11-21/h2-17H,18-19H2,1H3,(H,37,38)(H,39,40)
InChIKeyGNVSUZQIBNOWAK-UHFFFAOYSA-N
XLogP6.67
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 56.67
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-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?
The IUPAC name of 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid (CID 58500790) is 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?
The canonical SMILES for 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid is CC(c1ccc(C(=O)OCc2ccccc2)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?
The InChIKey is GNVSUZQIBNOWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3O8/c1-32(33(34,35)36,22-13-15-25(26(16-22)29(39)40)30(41)43-18-20-8-4-2-5-9-20)23-12-14-24(28(37)38)27(17-23)31(42)44-19-21-10-6-3-7-11-21/h2-17H,18-19H2,1H3,(H,37,38)(H,39,40).
What are the key properties of 4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?
4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid has a molecular weight of 606.55 g/mol, XLogP of 6.67, 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-trifluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid is sourced from PubChem (CID 58500790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).