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

C29H25F3O8 — CID 58500762

IUPAC4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OC)c3)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C29H25F3O8/c1-4-16-5-7-17(8-6-16)15-40-27(38)21-12-10-18(13-22(21)25(35)36)28(2,29(30,31)32)19-9-11-20(24(33)34)23(14-19)26(37)39-3/h5-14H,4,15H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyCLMBOHUIILNKEB-UHFFFAOYSA-N
MW558.51 g/mol
LogP5.66
Rot. Bonds9

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

4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid (PubChem CID 58500762) has the molecular formula C29H25F3O8 and a molecular weight of 558.51 g/mol. Its IUPAC name is 4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
PubChem CID58500762
Molecular FormulaC29H25F3O8
Molecular Weight558.51 g/mol
Exact Mass558.15
IUPAC Name4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OC)c3)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C29H25F3O8/c1-4-16-5-7-17(8-6-16)15-40-27(38)21-12-10-18(13-22(21)25(35)36)28(2,29(30,31)32)19-9-11-20(24(33)34)23(14-19)26(37)39-3/h5-14H,4,15H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyCLMBOHUIILNKEB-UHFFFAOYSA-N
XLogP5.66
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 55.66
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-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid (CID 58500762) is 4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid is CCc1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OC)c3)C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The InChIKey is CLMBOHUIILNKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O8/c1-4-16-5-7-17(8-6-16)15-40-27(38)21-12-10-18(13-22(21)25(35)36)28(2,29(30,31)32)19-9-11-20(24(33)34)23(14-19)26(37)39-3/h5-14H,4,15H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid has a molecular weight of 558.51 g/mol, XLogP of 5.66, 9 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-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 58500762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).