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

C29H24BrF3O8 — CID 58500787

IUPAC4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-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)cc1Br
InChIInChI=1S/C29H24BrF3O8/c1-4-16-6-5-15(11-23(16)30)14-41-27(39)20-10-8-17(12-21(20)25(36)37)28(2,29(31,32)33)18-7-9-19(24(34)35)22(13-18)26(38)40-3/h5-13H,4,14H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyRRTAMMPEYCBIMJ-UHFFFAOYSA-N
MW637.40 g/mol
LogP6.42
Rot. Bonds9

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

4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid (PubChem CID 58500787) has the molecular formula C29H24BrF3O8 and a molecular weight of 637.40 g/mol. Its IUPAC name is 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid
PubChem CID58500787
Molecular FormulaC29H24BrF3O8
Molecular Weight637.40 g/mol
Exact Mass636.06
IUPAC Name4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-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)cc1Br
InChIInChI=1S/C29H24BrF3O8/c1-4-16-6-5-15(11-23(16)30)14-41-27(39)20-10-8-17(12-21(20)25(36)37)28(2,29(31,32)33)18-7-9-19(24(34)35)22(13-18)26(38)40-3/h5-13H,4,14H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyRRTAMMPEYCBIMJ-UHFFFAOYSA-N
XLogP6.42
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.40
LogP ≤ 56.42
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-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid (CID 58500787) is 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-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)cc1Br.
What is the InChIKey of 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
The InChIKey is RRTAMMPEYCBIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF3O8/c1-4-16-6-5-15(11-23(16)30)14-41-27(39)20-10-8-17(12-21(20)25(36)37)28(2,29(31,32)33)18-7-9-19(24(34)35)22(13-18)26(38)40-3/h5-13H,4,14H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid?
4-[2-[4-[(3-bromo-4-ethylphenyl)methoxycarbonyl]-3-carboxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid has a molecular weight of 637.40 g/mol, XLogP of 6.42, 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-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 58500787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).