2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid

C33H32FNO4 — CID 159008911

IUPAC2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid
SMILESCCCCc1cc(-c2cc(F)ccc2C(=O)O)cc(NC(=O)Cc2ccc(C)cc2)c1OCc1ccccc1
InChIInChI=1S/C33H32FNO4/c1-3-4-10-25-18-26(29-20-27(34)15-16-28(29)33(37)38)19-30(32(25)39-21-24-8-6-5-7-9-24)35-31(36)17-23-13-11-22(2)12-14-23/h5-9,11-16,18-20H,3-4,10,17,21H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyFITKXJITILYBES-UHFFFAOYSA-N
MW525.62 g/mol
LogP7.60
Rot. Bonds11

About 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid

2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid (PubChem CID 159008911) has the molecular formula C33H32FNO4 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid
PubChem CID159008911
Molecular FormulaC33H32FNO4
Molecular Weight525.62 g/mol
Exact Mass525.23
IUPAC Name2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid
SMILESCCCCc1cc(-c2cc(F)ccc2C(=O)O)cc(NC(=O)Cc2ccc(C)cc2)c1OCc1ccccc1
InChIInChI=1S/C33H32FNO4/c1-3-4-10-25-18-26(29-20-27(34)15-16-28(29)33(37)38)19-30(32(25)39-21-24-8-6-5-7-9-24)35-31(36)17-23-13-11-22(2)12-14-23/h5-9,11-16,18-20H,3-4,10,17,21H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyFITKXJITILYBES-UHFFFAOYSA-N
XLogP7.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
CID 86764315
2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
CID 152828008
4-fluoro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934222
4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
CID 161057927
3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid
CID 146620058
2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
N-(4-fluoro-2-methylphenyl)-2-(3-phenylmethoxyphenyl)acetamide
CID 23440855
2-ethyl-4-(2-phenylmethoxyphenyl)benzoic acid
CID 155988744
N-(2-bromo-5-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 103753599
2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
CID 142383536
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100665172
2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid
CID 146620035

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid (CID 159008911) is 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid is CCCCc1cc(-c2cc(F)ccc2C(=O)O)cc(NC(=O)Cc2ccc(C)cc2)c1OCc1ccccc1.
What is the InChIKey of 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid?
The InChIKey is FITKXJITILYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FNO4/c1-3-4-10-25-18-26(29-20-27(34)15-16-28(29)33(37)38)19-30(32(25)39-21-24-8-6-5-7-9-24)35-31(36)17-23-13-11-22(2)12-14-23/h5-9,11-16,18-20H,3-4,10,17,21H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid?
2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid has a molecular weight of 525.62 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 159008911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).