3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid

C27H25F4NO4 — CID 46880049

IUPAC3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid
SMILESCCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-7-17(22-13-18(26(34)35)6-5-16(22)2)12-19(24)15-32-25(33)21-9-8-20(14-23(21)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyFULWKFKPUMGENO-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.63
Rot. Bonds9

About 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid

3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid (PubChem CID 46880049) has the molecular formula C27H25F4NO4 and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid
PubChem CID46880049
Molecular FormulaC27H25F4NO4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid
SMILESCCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-7-17(22-13-18(26(34)35)6-5-16(22)2)12-19(24)15-32-25(33)21-9-8-20(14-23(21)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyFULWKFKPUMGENO-UHFFFAOYSA-N
XLogP6.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid (CID 46880049) is 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid is CCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid?
The InChIKey is FULWKFKPUMGENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-7-17(22-13-18(26(34)35)6-5-16(22)2)12-19(24)15-32-25(33)21-9-8-20(14-23(21)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid?
3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid has a molecular weight of 503.49 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid is sourced from PubChem (CID 46880049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).