2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one

C21H16O5 — CID 59971328

IUPAC2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
SMILESO=C1CCC(=Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16O5/c22-17-4-3-15(7-13-1-5-18-20(9-13)25-11-23-18)16(17)8-14-2-6-19-21(10-14)26-12-24-19/h1-2,5-10H,3-4,11-12H2
InChIKeyLCFJBZOMYOUERN-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.97
Rot. Bonds2

About 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one

2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one (PubChem CID 59971328) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one.

Molecular Properties

Compound Name2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
PubChem CID59971328
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
SMILESO=C1CCC(=Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16O5/c22-17-4-3-15(7-13-1-5-18-20(9-13)25-11-23-18)16(17)8-14-2-6-19-21(10-14)26-12-24-19/h1-2,5-10H,3-4,11-12H2
InChIKeyLCFJBZOMYOUERN-UHFFFAOYSA-N
XLogP3.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535368
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 54086101
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one
CID 6914195
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile
CID 92540142
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one
CID 3053410

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one?
The IUPAC name of 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one (CID 59971328) is 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one.
What is the SMILES notation for 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one?
The canonical SMILES for 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one is O=C1CCC(=Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one?
The InChIKey is LCFJBZOMYOUERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c22-17-4-3-15(7-13-1-5-18-20(9-13)25-11-23-18)16(17)8-14-2-6-19-21(10-14)26-12-24-19/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one?
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one has a molecular weight of 348.35 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one is sourced from PubChem (CID 59971328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).