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

C21H20FNO4 — CID 21112982

IUPAC3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(F)ccc3O)CCC2)c1
InChIInChI=1S/C21H20FNO4/c1-2-20(25)23-15-9-12(8-13(10-15)21(26)27)16-4-3-5-17(16)18-11-14(22)6-7-19(18)24/h6-11,24H,2-5H2,1H3,(H,23,25)(H,26,27)
InChIKeyIBXKNPARLIAJDC-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.67
Rot. Bonds5

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

3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid (PubChem CID 21112982) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
PubChem CID21112982
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(F)ccc3O)CCC2)c1
InChIInChI=1S/C21H20FNO4/c1-2-20(25)23-15-9-12(8-13(10-15)21(26)27)16-4-3-5-17(16)18-11-14(22)6-7-19(18)24/h6-11,24H,2-5H2,1H3,(H,23,25)(H,26,27)
InChIKeyIBXKNPARLIAJDC-UHFFFAOYSA-N
XLogP4.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 65512
2-Hydroxy-N-(3-(trifluoromethyl)phenyl)benzamide
CID 68519
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CID 736331
3-(4-Hydroxy-3,5-diisopropylbenzylidene)indolin-2-one
CID 10426229
N-(4-hydroxyphenyl)-3-methylbenzamide
CID 836078
N-(4-hydroxyphenyl)-5-oxo-5-phenylpentanamide
CID 6624492
N-(3-fluorophenyl)-2-hydroxybenzamide
CID 478808
3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 764129
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]benzamide
CID 1548109
N-(3,5-bis(trifluoromethyl)phenyl)-2-hydroxybenzamide
CID 9975090
N-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-benzamide
CID 10067510
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methyl-benzamide
CID 11210681

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The IUPAC name of 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid (CID 21112982) is 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The canonical SMILES for 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)cc(C2=C(c3cc(F)ccc3O)CCC2)c1.
What is the InChIKey of 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
The InChIKey is IBXKNPARLIAJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-2-20(25)23-15-9-12(8-13(10-15)21(26)27)16-4-3-5-17(16)18-11-14(22)6-7-19(18)24/h6-11,24H,2-5H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid?
3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid has a molecular weight of 369.39 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 21112982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).