dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate

C14H15NO4 — CID 72578596

IUPACdimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
SMILESCOC(=O)C(=CC=CNc1ccccc1)C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)12(14(17)19-2)9-6-10-15-11-7-4-3-5-8-11/h3-10,15H,1-2H3
InChIKeyIQXQOWHOLUFYPH-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.88
Rot. Bonds5

About dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate

dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate (PubChem CID 72578596) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
PubChem CID72578596
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namedimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
SMILESCOC(=O)C(=CC=CNc1ccccc1)C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)12(14(17)19-2)9-6-10-15-11-7-4-3-5-8-11/h3-10,15H,1-2H3
InChIKeyIQXQOWHOLUFYPH-UHFFFAOYSA-N
XLogP1.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate 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

3-anilino-2-methoxycarbonylprop-2-enoic acid
CID 23246551
dimethyl 2-[3-(1-phenylethylamino)prop-2-enylidene]propanedioate
CID 2909201
N,N'-diphenylhexa-1,3,5-triene-1,6-diamine;hydrochloride
CID 75086588
methyl 2-(anilinomethylidene)butanoate
CID 174882516
N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline
CID 118027593
N-[(1E,3Z,5Z)-4-methyl-6-phenylhexa-1,3,5-trienyl]aniline
CID 143914074
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
dimethyl 4-(anilinomethylidene)pent-2-enedioate
CID 3660146
benzene;bis(N-prop-1-enylaniline)
CID 70363490
5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride
CID 139802092
(Z)-3-anilinoprop-2-enamide
CID 143937122
methyl 2-benzylidene-3-oxopentanoate
CID 71420847

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate?
The IUPAC name of dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate (CID 72578596) is dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate?
The canonical SMILES for dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate is COC(=O)C(=CC=CNc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate?
The InChIKey is IQXQOWHOLUFYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-13(16)12(14(17)19-2)9-6-10-15-11-7-4-3-5-8-11/h3-10,15H,1-2H3.
What are the key properties of dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate?
dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate has a molecular weight of 261.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate is sourced from PubChem (CID 72578596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).