4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid

C21H16N2O5 — CID 1163051

IUPAC4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccco1
InChIInChI=1S/C21H16N2O5/c24-19(22-16-10-8-15(9-11-16)21(26)27)17(13-14-5-2-1-3-6-14)23-20(25)18-7-4-12-28-18/h1-13H,(H,22,24)(H,23,25)(H,26,27)/b17-13+
InChIKeyAIRSCMFYWRSKCW-GHRIWEEISA-N
MW376.37 g/mol
LogP3.39
Rot. Bonds6

About 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid

4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 1163051) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID1163051
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccco1
InChIInChI=1S/C21H16N2O5/c24-19(22-16-10-8-15(9-11-16)21(26)27)17(13-14-5-2-1-3-6-14)23-20(25)18-7-4-12-28-18/h1-13H,(H,22,24)(H,23,25)(H,26,27)/b17-13+
InChIKeyAIRSCMFYWRSKCW-GHRIWEEISA-N
XLogP3.39
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid (CID 1163051) is 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccco1.
What is the InChIKey of 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is AIRSCMFYWRSKCW-GHRIWEEISA-N. The full InChI is InChI=1S/C21H16N2O5/c24-19(22-16-10-8-15(9-11-16)21(26)27)17(13-14-5-2-1-3-6-14)23-20(25)18-7-4-12-28-18/h1-13H,(H,22,24)(H,23,25)(H,26,27)/b17-13+.
What are the key properties of 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 376.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 1163051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).