4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid

C29H21BrF6O8 — CID 59222501

IUPAC4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OC)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1Br
InChIInChI=1S/C29H21BrF6O8/c1-3-15-5-4-14(10-22(15)30)13-44-26(42)19-9-7-16(11-20(19)24(39)40)27(28(31,32)33,29(34,35)36)17-6-8-18(23(37)38)21(12-17)25(41)43-2/h4-12H,3,13H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyFQCYVRMRLQBWLI-UHFFFAOYSA-N
MW691.37 g/mol
LogP6.96
Rot. Bonds9

About 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid

4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid (PubChem CID 59222501) has the molecular formula C29H21BrF6O8 and a molecular weight of 691.37 g/mol. Its IUPAC name is 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
PubChem CID59222501
Molecular FormulaC29H21BrF6O8
Molecular Weight691.37 g/mol
Exact Mass690.03
IUPAC Name4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
SMILESCCc1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OC)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1Br
InChIInChI=1S/C29H21BrF6O8/c1-3-15-5-4-14(10-22(15)30)13-44-26(42)19-9-7-16(11-20(19)24(39)40)27(28(31,32)33,29(34,35)36)17-6-8-18(23(37)38)21(12-17)25(41)43-2/h4-12H,3,13H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyFQCYVRMRLQBWLI-UHFFFAOYSA-N
XLogP6.96
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.37
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid (CID 59222501) is 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid is CCc1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OC)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1Br.
What is the InChIKey of 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The InChIKey is FQCYVRMRLQBWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrF6O8/c1-3-15-5-4-14(10-22(15)30)13-44-26(42)19-9-7-16(11-20(19)24(39)40)27(28(31,32)33,29(34,35)36)17-6-8-18(23(37)38)21(12-17)25(41)43-2/h4-12H,3,13H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid has a molecular weight of 691.37 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 59222501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).