5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride

C12H9ClO3 — CID 71404419

IUPAC5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
SMILESO=C(Cl)C=CC=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H9ClO3/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2
InChIKeyLNNBCXSXNSNAJR-UHFFFAOYSA-N
MW236.65 g/mol
LogP2.75
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride

5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride (PubChem CID 71404419) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
PubChem CID71404419
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Name5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
SMILESO=C(Cl)C=CC=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H9ClO3/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2
InChIKeyLNNBCXSXNSNAJR-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride 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

(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
CID 98043226
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride (CID 71404419) is 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride is O=C(Cl)C=CC=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride?
The InChIKey is LNNBCXSXNSNAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride?
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride has a molecular weight of 236.65 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride is sourced from PubChem (CID 71404419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).