3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid

C29H28FNO4 — CID 10238772

IUPAC3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C29H28FNO4/c1-3-28(32)31-23-15-20(14-21(16-23)29(33)34)24-5-4-6-25(24)26-13-18(2)7-12-27(26)35-17-19-8-10-22(30)11-9-19/h7-16H,3-6,17H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyPRCCFAGOKDOFFR-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.85
Rot. Bonds8

About 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid

3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid (PubChem CID 10238772) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
PubChem CID10238772
Molecular FormulaC29H28FNO4
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C29H28FNO4/c1-3-28(32)31-23-15-20(14-21(16-23)29(33)34)24-5-4-6-25(24)26-13-18(2)7-12-27(26)35-17-19-8-10-22(30)11-9-19/h7-16H,3-6,17H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyPRCCFAGOKDOFFR-UHFFFAOYSA-N
XLogP6.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The IUPAC name of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid (CID 10238772) is 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The canonical SMILES for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(C)ccc3OCc3ccc(F)cc3)CCC2)c1.
What is the InChIKey of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The InChIKey is PRCCFAGOKDOFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO4/c1-3-28(32)31-23-15-20(14-21(16-23)29(33)34)24-5-4-6-25(24)26-13-18(2)7-12-27(26)35-17-19-8-10-22(30)11-9-19/h7-16H,3-6,17H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid has a molecular weight of 473.54 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 10238772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).