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

C26H23ClF3NO4 — CID 73352181

IUPAC4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23ClF3NO4/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)
InChIKeyDRWKHMNWAJNMAS-UHFFFAOYSA-N
MW505.92 g/mol
LogP6.83
Rot. Bonds9

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

4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid (PubChem CID 73352181) has the molecular formula C26H23ClF3NO4 and a molecular weight of 505.92 g/mol. Its IUPAC name is 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid
PubChem CID73352181
Molecular FormulaC26H23ClF3NO4
Molecular Weight505.92 g/mol
Exact Mass505.13
IUPAC Name4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23ClF3NO4/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)
InChIKeyDRWKHMNWAJNMAS-UHFFFAOYSA-N
XLogP6.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 56.83
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 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid (CID 73352181) is 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid is CCCCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid?
The InChIKey is DRWKHMNWAJNMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO4/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-chlorobenzoic acid?
4-[4-butoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-chlorobenzoic acid has a molecular weight of 505.92 g/mol, XLogP of 6.83, 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-chlorobenzoic acid is sourced from PubChem (CID 73352181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).