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

C18H17NO3 — CID 2188759

IUPACmethyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C)=C/c2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-13(12-14-6-4-3-5-7-14)17(20)19-16-10-8-15(9-11-16)18(21)22-2/h3-12H,1-2H3,(H,19,20)/b13-12+
InChIKeySIKYWMYEFQDPSH-OUKQBFOZSA-N
MW295.34 g/mol
LogP3.52
Rot. Bonds4

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

methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 2188759) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID2188759
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C)=C/c2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-13(12-14-6-4-3-5-7-14)17(20)19-16-10-8-15(9-11-16)18(21)22-2/h3-12H,1-2H3,(H,19,20)/b13-12+
InChIKeySIKYWMYEFQDPSH-OUKQBFOZSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate
CID 884962
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
methyl 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 98446664
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
(Z)-N-(3-acetamidophenyl)-2-methyl-3-phenylprop-2-enamide
CID 889416
(E)-N-(3,4-difluorophenyl)-2-methyl-3-phenylprop-2-enamide
CID 6140397
N-(4-butan-2-ylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 4119628
2-methyl-3-phenyl-N-(phenylcarbamoyl)prop-2-enamide
CID 4153463
propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 6380758
N-hydroxy-2-methyl-3-phenylprop-2-enamide
CID 141089970
ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate
CID 13205833
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate (CID 2188759) is methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C)=C/c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is SIKYWMYEFQDPSH-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13(12-14-6-4-3-5-7-14)17(20)19-16-10-8-15(9-11-16)18(21)22-2/h3-12H,1-2H3,(H,19,20)/b13-12+.
What are the key properties of methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2188759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).