methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate

C14H15NO4 — CID 162877321

IUPACmethyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NC(=Cc1ccccc1)CO
InChIInChI=1S/C14H15NO4/c1-19-14(18)8-7-13(17)15-12(10-16)9-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,15,17)
InChIKeyHHNMWAFTDSRKBX-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.87
Rot. Bonds5

About methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate

methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate (PubChem CID 162877321) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate
PubChem CID162877321
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NC(=Cc1ccccc1)CO
InChIInChI=1S/C14H15NO4/c1-19-14(18)8-7-13(17)15-12(10-16)9-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,15,17)
InChIKeyHHNMWAFTDSRKBX-UHFFFAOYSA-N
XLogP0.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Acetamidocinnamic acid
CID 699640
2-Acetamido-3-phenylprop-2-enoic acid
CID 5370579
[(E)-3-phenylprop-2-enyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555151
Ethyl 2-(acetylamino)-3-(4-fluorophenyl)acrylate
CID 2282510
alpha-Acetylamino-4-fluorocinnamic acid methyl ester
CID 5730407
2-(Acetylamino)-3-phenyl-2-propenoic acid
CID 95631
(Z)-2-Acetamido-3-(p-tolyl)acrylic acid
CID 2049773
(Z)-Methyl 2-acetamido-3-phenylacrylate
CID 9964506
(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5706462
2-Acetamido-3-(3,5-difluorophenyl)acrylic acid
CID 2747192
3-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxypropyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24671715
(Z)-2-[(2-hydroxyacetyl)amino]-3-phenylprop-2-enoic acid
CID 44267717

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate (CID 162877321) is methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)NC(=Cc1ccccc1)CO.
What is the InChIKey of methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate?
The InChIKey is HHNMWAFTDSRKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-14(18)8-7-13(17)15-12(10-16)9-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,15,17).
What are the key properties of methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate?
methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate has a molecular weight of 261.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 162877321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).