3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C23H18FN3O3 — CID 1351898

IUPAC3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H18FN3O3/c1-14-10-17(15(2)27(14)21-5-3-4-16(12-21)23(29)30)11-18(13-25)22(28)26-20-8-6-19(24)7-9-20/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-11+
InChIKeyLHOTVQRZDVRJME-WOJGMQOQSA-N
MW403.41 g/mol
LogP4.48
Rot. Bonds5

About 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 1351898) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID1351898
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H18FN3O3/c1-14-10-17(15(2)27(14)21-5-3-4-16(12-21)23(29)30)11-18(13-25)22(28)26-20-8-6-19(24)7-9-20/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-11+
InChIKeyLHOTVQRZDVRJME-WOJGMQOQSA-N
XLogP4.48
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 1351898) is 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is LHOTVQRZDVRJME-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-14-10-17(15(2)27(14)21-5-3-4-16(12-21)23(29)30)11-18(13-25)22(28)26-20-8-6-19(24)7-9-20/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-11+.
What are the key properties of 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 403.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1351898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).