2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

C21H12Cl2N2O4 — CID 15991112

IUPAC2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H12Cl2N2O4/c22-13-5-7-17(23)16(10-13)19-8-6-14(29-19)9-12(11-24)20(26)25-18-4-2-1-3-15(18)21(27)28/h1-10H,(H,25,26)(H,27,28)/b12-9+
InChIKeyCCRPWYSFGYVRSY-FMIVXFBMSA-N
MW427.24 g/mol
LogP5.50
Rot. Bonds5

About 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 15991112) has the molecular formula C21H12Cl2N2O4 and a molecular weight of 427.24 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID15991112
Molecular FormulaC21H12Cl2N2O4
Molecular Weight427.24 g/mol
Exact Mass426.02
IUPAC Name2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H12Cl2N2O4/c22-13-5-7-17(23)16(10-13)19-8-6-14(29-19)9-12(11-24)20(26)25-18-4-2-1-3-15(18)21(27)28/h1-10H,(H,25,26)(H,27,28)/b12-9+
InChIKeyCCRPWYSFGYVRSY-FMIVXFBMSA-N
XLogP5.50
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (CID 15991112) is 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is CCRPWYSFGYVRSY-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H12Cl2N2O4/c22-13-5-7-17(23)16(10-13)19-8-6-14(29-19)9-12(11-24)20(26)25-18-4-2-1-3-15(18)21(27)28/h1-10H,(H,25,26)(H,27,28)/b12-9+.
What are the key properties of 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 427.24 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 15991112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).