2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide

C20H21NO3 — CID 146371377

IUPAC2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESC=CC/C=C/C=C/C=C(/CC=C)C1Oc2ccc(C(N)=O)cc2O1
InChIInChI=1S/C20H21NO3/c1-3-5-6-7-8-9-11-15(10-4-2)20-23-17-13-12-16(19(21)22)14-18(17)24-20/h3-4,6-9,11-14,20H,1-2,5,10H2,(H2,21,22)/b7-6+,9-8+,15-11-
InChIKeyXGTFKOJCABRINS-GYBVKVNPSA-N
MW323.39 g/mol
LogP4.07
Rot. Bonds8

About 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide

2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 146371377) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID146371377
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESC=CC/C=C/C=C/C=C(/CC=C)C1Oc2ccc(C(N)=O)cc2O1
InChIInChI=1S/C20H21NO3/c1-3-5-6-7-8-9-11-15(10-4-2)20-23-17-13-12-16(19(21)22)14-18(17)24-20/h3-4,6-9,11-14,20H,1-2,5,10H2,(H2,21,22)/b7-6+,9-8+,15-11-
InChIKeyXGTFKOJCABRINS-GYBVKVNPSA-N
XLogP4.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

2-ethyl-1,3-benzodioxole-5-carboxamide
CID 137423429
benzotrioxole-5-carboxamide
CID 141463009
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
8-carbamoylbenzo[c][1,2,5,6]benzotetraoxocine-2-carboxylic acid
CID 163538336
2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide
CID 146371329
4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]benzamide
CID 118759725
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
4-[(prop-2-enylamino)methyl]benzamide
CID 28563456
1,2-benzodioxine-6-carboxamide
CID 87550689
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2-fluoro-1,3-benzodioxole-5-carboxylic acid
CID 141403033

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide (CID 146371377) is 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide is C=CC/C=C/C=C/C=C(/CC=C)C1Oc2ccc(C(N)=O)cc2O1.
What is the InChIKey of 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XGTFKOJCABRINS-GYBVKVNPSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-5-6-7-8-9-11-15(10-4-2)20-23-17-13-12-16(19(21)22)14-18(17)24-20/h3-4,6-9,11-14,20H,1-2,5,10H2,(H2,21,22)/b7-6+,9-8+,15-11-.
What are the key properties of 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide?
2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 146371377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).