4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid

C25H20N2O4 — CID 2295377

IUPAC4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20N2O4/c28-23(16-11-18-7-3-1-4-8-18)27-22(17-19-9-5-2-6-10-19)24(29)26-21-14-12-20(13-15-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b16-11+,22-17+
InChIKeyDYGLHPINCRAYQH-JWJKVXABSA-N
MW412.45 g/mol
LogP4.19
Rot. Bonds7

About 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid

4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid (PubChem CID 2295377) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid
PubChem CID2295377
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20N2O4/c28-23(16-11-18-7-3-1-4-8-18)27-22(17-19-9-5-2-6-10-19)24(29)26-21-14-12-20(13-15-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b16-11+,22-17+
InChIKeyDYGLHPINCRAYQH-JWJKVXABSA-N
XLogP4.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid (CID 2295377) is 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid?
The InChIKey is DYGLHPINCRAYQH-JWJKVXABSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-23(16-11-18-7-3-1-4-8-18)27-22(17-19-9-5-2-6-10-19)24(29)26-21-14-12-20(13-15-21)25(30)31/h1-17H,(H,26,29)(H,27,28)(H,30,31)/b16-11+,22-17+.
What are the key properties of 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2295377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).