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

C25H23NO4 — CID 1316307

IUPACethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-3-30-25(28)21-11-7-8-12-23(21)26-24(27)22(19-9-5-4-6-10-19)17-18-13-15-20(29-2)16-14-18/h4-17H,3H2,1-2H3,(H,26,27)/b22-17+
InChIKeyVMAJAWFGVDNLBK-OQKWZONESA-N
MW401.46 g/mol
LogP5.05
Rot. Bonds7

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

ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate (PubChem CID 1316307) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
PubChem CID1316307
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Nameethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-3-30-25(28)21-11-7-8-12-23(21)26-24(27)22(19-9-5-4-6-10-19)17-18-13-15-20(29-2)16-14-18/h4-17H,3H2,1-2H3,(H,26,27)/b22-17+
InChIKeyVMAJAWFGVDNLBK-OQKWZONESA-N
XLogP5.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 19165915
N,N-diethyl-2-[[3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzamide
CID 71951855
N-(2-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2912906
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 25304573
(E)-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1321037
ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312009
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
(E)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316041
(Z)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316043
ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761562
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate (CID 1316307) is ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is VMAJAWFGVDNLBK-OQKWZONESA-N. The full InChI is InChI=1S/C25H23NO4/c1-3-30-25(28)21-11-7-8-12-23(21)26-24(27)22(19-9-5-4-6-10-19)17-18-13-15-20(29-2)16-14-18/h4-17H,3H2,1-2H3,(H,26,27)/b22-17+.
What are the key properties of ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate?
ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 401.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1316307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).