3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid

C19H18FNO3 — CID 21112983

IUPAC3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESCOc1ccc(F)cc1C1=C(c2cc(N)cc(C(=O)O)c2)CCC1
InChIInChI=1S/C19H18FNO3/c1-24-18-6-5-13(20)10-17(18)16-4-2-3-15(16)11-7-12(19(22)23)9-14(21)8-11/h5-10H,2-4,21H2,1H3,(H,22,23)
InChIKeyJEIATLGEPZVFKX-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.21
Rot. Bonds4

About 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid

3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid (PubChem CID 21112983) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid
PubChem CID21112983
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESCOc1ccc(F)cc1C1=C(c2cc(N)cc(C(=O)O)c2)CCC1
InChIInChI=1S/C19H18FNO3/c1-24-18-6-5-13(20)10-17(18)16-4-2-3-15(16)11-7-12(19(22)23)9-14(21)8-11/h5-10H,2-4,21H2,1H3,(H,22,23)
InChIKeyJEIATLGEPZVFKX-UHFFFAOYSA-N
XLogP4.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid (CID 21112983) is 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid is COc1ccc(F)cc1C1=C(c2cc(N)cc(C(=O)O)c2)CCC1.
What is the InChIKey of 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid?
The InChIKey is JEIATLGEPZVFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-24-18-6-5-13(20)10-17(18)16-4-2-3-15(16)11-7-12(19(22)23)9-14(21)8-11/h5-10H,2-4,21H2,1H3,(H,22,23).
What are the key properties of 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid?
3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid has a molecular weight of 327.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(5-fluoro-2-methoxyphenyl)cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 21112983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).