(E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate

C16H11NO4-2 — CID 25421122

IUPAC(E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate
SMILESCC(=C\C(=O)[O-])/C(=C\c1ccc2ccccc2n1)C(=O)[O-]
InChIInChI=1S/C16H13NO4/c1-10(8-15(18)19)13(16(20)21)9-12-7-6-11-4-2-3-5-14(11)17-12/h2-9H,1H3,(H,18,19)(H,20,21)/p-2/b10-8+,13-9+
InChIKeyKAUVQSBEHWWUGQ-IAQVKYGWSA-L
MW281.27 g/mol
LogP0.06
Rot. Bonds4

About (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate

(E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate (PubChem CID 25421122) has the molecular formula C16H11NO4-2 and a molecular weight of 281.27 g/mol. Its IUPAC name is (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate.

Molecular Properties

Compound Name(E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate
PubChem CID25421122
Molecular FormulaC16H11NO4-2
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate
SMILESCC(=C\C(=O)[O-])/C(=C\c1ccc2ccccc2n1)C(=O)[O-]
InChIInChI=1S/C16H13NO4/c1-10(8-15(18)19)13(16(20)21)9-12-7-6-11-4-2-3-5-14(11)17-12/h2-9H,1H3,(H,18,19)(H,20,21)/p-2/b10-8+,13-9+
InChIKeyKAUVQSBEHWWUGQ-IAQVKYGWSA-L
XLogP0.06
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate 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

2-(2-chloroprop-1-enyl)quinoline
CID 173335992
ethyl (Z)-2-methyl-3-quinolin-2-ylprop-2-enoate
CID 59134931
3-bromo-1-quinolin-2-ylprop-1-en-2-ol
CID 168664823
3-methyl-1-quinolin-2-ylbut-2-en-1-one
CID 79190810
chromium(3+);tris(quinoline-2-carboxylate)
CID 86616048
tris(quinoline-2-carboxylate);ruthenium(3+)
CID 15777317
copper(1+);quinoline-2-carboxylate
CID 159046158
iridium(3+);tris(quinoline-2-carboxylate)
CID 161052613
quinoline-2-carbaldehyde;hydrate
CID 158547927
[3-hydroxy-4-(1-hydroxy-2-quinolin-2-ylethenyl)-2-methylphenyl] acetate
CID 3421128
[3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate
CID 135676073
2-(3-methylbuta-1,3-dienyl)quinoline
CID 1274018

Frequently Asked Questions

What is the IUPAC name of (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate?
The IUPAC name of (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate (CID 25421122) is (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate.
What is the SMILES notation for (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate?
The canonical SMILES for (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate is CC(=C\C(=O)[O-])/C(=C\c1ccc2ccccc2n1)C(=O)[O-].
What is the InChIKey of (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate?
The InChIKey is KAUVQSBEHWWUGQ-IAQVKYGWSA-L. The full InChI is InChI=1S/C16H13NO4/c1-10(8-15(18)19)13(16(20)21)9-12-7-6-11-4-2-3-5-14(11)17-12/h2-9H,1H3,(H,18,19)(H,20,21)/p-2/b10-8+,13-9+.
What are the key properties of (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate?
(E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate has a molecular weight of 281.27 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate is sourced from PubChem (CID 25421122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).