ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate

C26H24N2O5 — CID 5430854

IUPACethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H24N2O5/c1-3-33-26(31)20-9-13-21(14-10-20)27-25(30)23(17-18-7-5-4-6-8-18)28-24(29)19-11-15-22(32-2)16-12-19/h4-17H,3H2,1-2H3,(H,27,30)(H,28,29)/b23-17+
InChIKeyIMENSPSBBKUNEY-HAVVHWLPSA-N
MW444.49 g/mol
LogP4.28
Rot. Bonds8

About ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 5430854) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID5430854
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Nameethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H24N2O5/c1-3-33-26(31)20-9-13-21(14-10-20)27-25(30)23(17-18-7-5-4-6-8-18)28-24(29)19-11-15-22(32-2)16-12-19/h4-17H,3H2,1-2H3,(H,27,30)(H,28,29)/b23-17+
InChIKeyIMENSPSBBKUNEY-HAVVHWLPSA-N
XLogP4.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19308938
ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate
CID 2296419
ethyl 4-[[3-phenyl-2-(3-phenylprop-2-enoylamino)prop-2-enoyl]amino]benzoate
CID 1327921
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 24762063
ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 1352143
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2257783
(Z)-2-acetamido-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 5371270
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate (CID 5430854) is ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is IMENSPSBBKUNEY-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-33-26(31)20-9-13-21(14-10-20)27-25(30)23(17-18-7-5-4-6-8-18)28-24(29)19-11-15-22(32-2)16-12-19/h4-17H,3H2,1-2H3,(H,27,30)(H,28,29)/b23-17+.
What are the key properties of ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 444.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 5430854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).