4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid

C17H16N2O3 — CID 19795358

IUPAC4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H16N2O3/c1-12(17(21)22)11-16(20)19-15-9-7-14(8-10-15)18-13-5-3-2-4-6-13/h2-10,18H,1,11H2,(H,19,20)(H,21,22)
InChIKeyHYZXMTFLYUAPPN-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.40
Rot. Bonds6

About 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid

4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid (PubChem CID 19795358) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid
PubChem CID19795358
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H16N2O3/c1-12(17(21)22)11-16(20)19-15-9-7-14(8-10-15)18-13-5-3-2-4-6-13/h2-10,18H,1,11H2,(H,19,20)(H,21,22)
InChIKeyHYZXMTFLYUAPPN-UHFFFAOYSA-N
XLogP3.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid
CID 89164542
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid
CID 102132384
2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid
CID 13342238
N-(4-anilinophenyl)-3-[2-(2-hydroxybenzoyl)hydrazinyl]but-3-enamide
CID 4090382
4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
CID 18381040
3-formyl-N-phenylbut-3-enamide
CID 12974966
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
N'-hydroxy-N-phenylpropanediamide
CID 20721653
3-oxo-N-phenylbutanamide
CID 161275903
4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid
CID 14449100

Frequently Asked Questions

What is the IUPAC name of 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid (CID 19795358) is 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is HYZXMTFLYUAPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12(17(21)22)11-16(20)19-15-9-7-14(8-10-15)18-13-5-3-2-4-6-13/h2-10,18H,1,11H2,(H,19,20)(H,21,22).
What are the key properties of 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid?
4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 296.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 19795358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).