dimethyl 4-(anilinomethylidene)pent-2-enedioate

C14H15NO4 — CID 3660146

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

About dimethyl 4-(anilinomethylidene)pent-2-enedioate

dimethyl 4-(anilinomethylidene)pent-2-enedioate (PubChem CID 3660146) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is dimethyl 4-(anilinomethylidene)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-(anilinomethylidene)pent-2-enedioate
PubChem CID3660146
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namedimethyl 4-(anilinomethylidene)pent-2-enedioate
SMILESCOC(=O)C=CC(=CNc1ccccc1)C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)9-8-11(14(17)19-2)10-15-12-6-4-3-5-7-12/h3-10,15H,1-2H3
InChIKeyNVDKYKABEIYGQI-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate
CID 25146089
dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate
CID 25146285
3-anilino-2-methoxycarbonylprop-2-enoic acid
CID 23246551
dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate
CID 101039758
methyl 2-(anilinomethylidene)butanoate
CID 174882516
methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
CID 3313953
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
methyl (E,4Z)-4-phenyl-4-(phenylhydrazinylidene)but-2-enoate
CID 6076546
dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
CID 72578596
dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate
CID 15946192
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(anilinomethylidene)pent-2-enedioate?
The IUPAC name of dimethyl 4-(anilinomethylidene)pent-2-enedioate (CID 3660146) is dimethyl 4-(anilinomethylidene)pent-2-enedioate.
What is the SMILES notation for dimethyl 4-(anilinomethylidene)pent-2-enedioate?
The canonical SMILES for dimethyl 4-(anilinomethylidene)pent-2-enedioate is COC(=O)C=CC(=CNc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 4-(anilinomethylidene)pent-2-enedioate?
The InChIKey is NVDKYKABEIYGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-13(16)9-8-11(14(17)19-2)10-15-12-6-4-3-5-7-12/h3-10,15H,1-2H3.
What are the key properties of dimethyl 4-(anilinomethylidene)pent-2-enedioate?
dimethyl 4-(anilinomethylidene)pent-2-enedioate 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 4-(anilinomethylidene)pent-2-enedioate is sourced from PubChem (CID 3660146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).