4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid

C26H23F4NO4 — CID 73356704

IUPAC4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F4NO4/c1-2-3-12-35-23-11-7-17(21-10-6-18(25(33)34)14-22(21)27)13-19(23)15-31-24(32)16-4-8-20(9-5-16)26(28,29)30/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32)(H,33,34)
InChIKeyUGECCFHLBYCRAR-UHFFFAOYSA-N
MW489.47 g/mol
LogP6.32
Rot. Bonds9

About 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid

4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid (PubChem CID 73356704) has the molecular formula C26H23F4NO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid
PubChem CID73356704
Molecular FormulaC26H23F4NO4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F4NO4/c1-2-3-12-35-23-11-7-17(21-10-6-18(25(33)34)14-22(21)27)13-19(23)15-31-24(32)16-4-8-20(9-5-16)26(28,29)30/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32)(H,33,34)
InChIKeyUGECCFHLBYCRAR-UHFFFAOYSA-N
XLogP6.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.32
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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Related Compounds

5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]furan-2-carboxylic acid
CID 46879903
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
2-fluoro-5-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]-4-methylbenzoic acid
CID 59218976
N-[(2-fluorophenyl)methyl]-4-pentoxybenzamide
CID 17068474
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556

Frequently Asked Questions

What is the IUPAC name of 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid (CID 73356704) is 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid is CCCCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid?
The InChIKey is UGECCFHLBYCRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO4/c1-2-3-12-35-23-11-7-17(21-10-6-18(25(33)34)14-22(21)27)13-19(23)15-31-24(32)16-4-8-20(9-5-16)26(28,29)30/h4-11,13-14H,2-3,12,15H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid?
4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid has a molecular weight of 489.47 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 73356704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).