ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate

C20H21NO3 — CID 42638338

IUPACethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C(/NC(C)=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3/c1-4-24-20(23)18(16-12-10-14(2)11-13-16)19(21-15(3)22)17-8-6-5-7-9-17/h5-13H,4H2,1-3H3,(H,21,22)/b19-18+
InChIKeyIMUNSBCCCOVKCJ-VHEBQXMUSA-N
MW323.39 g/mol
LogP3.56
Rot. Bonds5

About ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate

ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate (PubChem CID 42638338) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate
PubChem CID42638338
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C(/NC(C)=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3/c1-4-24-20(23)18(16-12-10-14(2)11-13-16)19(21-15(3)22)17-8-6-5-7-9-17/h5-13H,4H2,1-3H3,(H,21,22)/b19-18+
InChIKeyIMUNSBCCCOVKCJ-VHEBQXMUSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.56
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

ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
CID 101155557
ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
CID 25002773
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
(Z)-3-acetamido-2-methyl-3-phenylprop-2-enoic acid
CID 14280418
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
methyl (Z)-3-(methoxycarbonylamino)-2,3-diphenylprop-2-enoate
CID 57388071
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate (CID 42638338) is ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate is CCOC(=O)/C(=C(/NC(C)=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate?
The InChIKey is IMUNSBCCCOVKCJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H21NO3/c1-4-24-20(23)18(16-12-10-14(2)11-13-16)19(21-15(3)22)17-8-6-5-7-9-17/h5-13H,4H2,1-3H3,(H,21,22)/b19-18+.
What are the key properties of ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate?
ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate has a molecular weight of 323.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 42638338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).