propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate

C25H23NO3 — CID 6380758

IUPACpropyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23NO3/c1-2-17-29-25(28)21-13-15-22(16-14-21)26-24(27)23(20-11-7-4-8-12-20)18-19-9-5-3-6-10-19/h3-16,18H,2,17H2,1H3,(H,26,27)/b23-18+
InChIKeyREWGLOGCUXVNRY-PTGBLXJZSA-N
MW385.46 g/mol
LogP5.43
Rot. Bonds7

About propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate

propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate (PubChem CID 6380758) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
PubChem CID6380758
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Namepropyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23NO3/c1-2-17-29-25(28)21-13-15-22(16-14-21)26-24(27)23(20-11-7-4-8-12-20)18-19-9-5-3-6-10-19/h3-16,18H,2,17H2,1H3,(H,26,27)/b23-18+
InChIKeyREWGLOGCUXVNRY-PTGBLXJZSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-ethylphenyl)-2,3-diphenylprop-2-enamide
CID 6534390
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
ethane;(E)-2-(4-hydroxyphenyl)-3-phenyl-N-(4-propoxyphenyl)prop-2-enamide
CID 143804226
propyl 4-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43431226
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 19165915
(E)-2,3-diphenyl-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6534022
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
propyl 4-(2-benzamidopropanoylamino)benzoate
CID 55339167
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 18225441

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate?
The IUPAC name of propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate (CID 6380758) is propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate?
The InChIKey is REWGLOGCUXVNRY-PTGBLXJZSA-N. The full InChI is InChI=1S/C25H23NO3/c1-2-17-29-25(28)21-13-15-22(16-14-21)26-24(27)23(20-11-7-4-8-12-20)18-19-9-5-3-6-10-19/h3-16,18H,2,17H2,1H3,(H,26,27)/b23-18+.
What are the key properties of propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate?
propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate has a molecular weight of 385.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 6380758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).