3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid

C28H27NO4 — CID 10151398

IUPAC3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C28H27NO4/c1-2-27(30)29-22-16-20(15-21(17-22)28(31)32)23-12-8-13-24(23)25-11-6-7-14-26(25)33-18-19-9-4-3-5-10-19/h3-7,9-11,14-17H,2,8,12-13,18H2,1H3,(H,29,30)(H,31,32)
InChIKeyBYPZJWCICBIUIJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.41
Rot. Bonds8

About 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid

3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid (PubChem CID 10151398) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
PubChem CID10151398
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C28H27NO4/c1-2-27(30)29-22-16-20(15-21(17-22)28(31)32)23-12-8-13-24(23)25-11-6-7-14-26(25)33-18-19-9-4-3-5-10-19/h3-7,9-11,14-17H,2,8,12-13,18H2,1H3,(H,29,30)(H,31,32)
InChIKeyBYPZJWCICBIUIJ-UHFFFAOYSA-N
XLogP6.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10238772
3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 21112841
ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
CID 158738327
3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
CID 142815813
3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid
CID 91053902
3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
CID 10030034
ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 58887631
3-[4-(aminomethyl)phenyl]-5-(propanoylamino)benzoic acid
CID 174869474
ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 142815831
ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate
CID 90849175
5-[[2-(2-methoxyphenoxy)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 880340
5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
CID 21112963

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The IUPAC name of 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid (CID 10151398) is 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The canonical SMILES for 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The InChIKey is BYPZJWCICBIUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-2-27(30)29-22-16-20(15-21(17-22)28(31)32)23-12-8-13-24(23)25-11-6-7-14-26(25)33-18-19-9-4-3-5-10-19/h3-7,9-11,14-17H,2,8,12-13,18H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid has a molecular weight of 441.53 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 10151398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).