3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid

C31H26F3NO4 — CID 10030034

IUPAC3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1
InChIInChI=1S/C31H26F3NO4/c1-2-8-29(36)35-24-16-21(15-22(17-24)30(37)38)25-11-6-7-12-26(25)27-18-23(31(32,33)34)13-14-28(27)39-19-20-9-4-3-5-10-20/h3-7,9-18H,2,8,19H2,1H3,(H,35,36)(H,37,38)
InChIKeyKSEZCBXKFFQMHR-UHFFFAOYSA-N
MW533.55 g/mol
LogP8.06
Rot. Bonds9

About 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid

3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid (PubChem CID 10030034) has the molecular formula C31H26F3NO4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
PubChem CID10030034
Molecular FormulaC31H26F3NO4
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC Name3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1
InChIInChI=1S/C31H26F3NO4/c1-2-8-29(36)35-24-16-21(15-22(17-24)30(37)38)25-11-6-7-12-26(25)27-18-23(31(32,33)34)13-14-28(27)39-19-20-9-4-3-5-10-20/h3-7,9-18H,2,8,19H2,1H3,(H,35,36)(H,37,38)
InChIKeyKSEZCBXKFFQMHR-UHFFFAOYSA-N
XLogP8.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid with MolForge

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Related Compounds

3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
CID 142815813
3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10151398
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid
CID 11341720
2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid
CID 10076363
ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 58887631
4-ethoxy-3-phenylmethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5002030
2-(2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118043131
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10238772
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
4-(butanoylamino)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3372714

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The IUPAC name of 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid (CID 10030034) is 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The canonical SMILES for 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid is CCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The InChIKey is KSEZCBXKFFQMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO4/c1-2-8-29(36)35-24-16-21(15-22(17-24)30(37)38)25-11-6-7-12-26(25)27-18-23(31(32,33)34)13-14-28(27)39-19-20-9-4-3-5-10-20/h3-7,9-18H,2,8,19H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid?
3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid has a molecular weight of 533.55 g/mol, XLogP of 8.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid is sourced from PubChem (CID 10030034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).