(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide

C17H13ClN2O3 — CID 53302716

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H13ClN2O3/c18-13-6-8-16(19-10-13)20-17(21)4-2-1-3-12-5-7-14-15(9-12)23-11-22-14/h1-10H,11H2,(H,19,20,21)/b3-1+,4-2+
InChIKeyHBHPCAZFYWWFST-ZPUQHVIOSA-N
MW328.76 g/mol
LogP3.67
Rot. Bonds4

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide (PubChem CID 53302716) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide
PubChem CID53302716
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H13ClN2O3/c18-13-6-8-16(19-10-13)20-17(21)4-2-1-3-12-5-7-14-15(9-12)23-11-22-14/h1-10H,11H2,(H,19,20,21)/b3-1+,4-2+
InChIKeyHBHPCAZFYWWFST-ZPUQHVIOSA-N
XLogP3.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780696
N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 952845
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
CID 53302610
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide
CID 35994682

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide (CID 53302716) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide?
The InChIKey is HBHPCAZFYWWFST-ZPUQHVIOSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c18-13-6-8-16(19-10-13)20-17(21)4-2-1-3-12-5-7-14-15(9-12)23-11-22-14/h1-10H,11H2,(H,19,20,21)/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide has a molecular weight of 328.76 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide is sourced from PubChem (CID 53302716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).