ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate

C27H24N2O4 — CID 2296419

IUPACethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H24N2O4/c1-2-33-27(32)22-14-16-23(17-15-22)28-26(31)24(19-21-11-7-4-8-12-21)29-25(30)18-13-20-9-5-3-6-10-20/h3-19H,2H2,1H3,(H,28,31)(H,29,30)/b18-13+,24-19-
InChIKeyGZMYLFGQGJSTDD-ZLBVJSCZSA-N
MW440.50 g/mol
LogP4.67
Rot. Bonds8

About ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate (PubChem CID 2296419) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate
PubChem CID2296419
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Nameethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H24N2O4/c1-2-33-27(32)22-14-16-23(17-15-22)28-26(31)24(19-21-11-7-4-8-12-21)29-25(30)18-13-20-9-5-3-6-10-20/h3-19H,2H2,1H3,(H,28,31)(H,29,30)/b18-13+,24-19-
InChIKeyGZMYLFGQGJSTDD-ZLBVJSCZSA-N
XLogP4.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-phenyl-2-(3-phenylprop-2-enoylamino)prop-2-enoyl]amino]benzoate
CID 1327921
ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 5430854
ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate
CID 3512602
ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate
CID 4929280
ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 1352143
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
2-acetamido-N-(4-acetamidophenyl)-3-phenylprop-2-enamide
CID 3527723
ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 21168759
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate (CID 2296419) is ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate?
The InChIKey is GZMYLFGQGJSTDD-ZLBVJSCZSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-2-33-27(32)22-14-16-23(17-15-22)28-26(31)24(19-21-11-7-4-8-12-21)29-25(30)18-13-20-9-5-3-6-10-20/h3-19H,2H2,1H3,(H,28,31)(H,29,30)/b18-13+,24-19-.
What are the key properties of ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate has a molecular weight of 440.50 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2296419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).