4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one

C14H12Cl2O3 — CID 46837480

IUPAC4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one
SMILESCc1cc(Cl)c(/C(Cl)=C/C=C2/CCCC2=O)c(=O)o1
InChIInChI=1S/C14H12Cl2O3/c1-8-7-11(16)13(14(18)19-8)10(15)6-5-9-3-2-4-12(9)17/h5-7H,2-4H2,1H3/b9-5-,10-6-
InChIKeyKUPREABDHAIFFZ-OZDSWYPASA-N
MW299.15 g/mol
LogP3.86
Rot. Bonds2

About 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one

4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one (PubChem CID 46837480) has the molecular formula C14H12Cl2O3 and a molecular weight of 299.15 g/mol. Its IUPAC name is 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one
PubChem CID46837480
Molecular FormulaC14H12Cl2O3
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one
SMILESCc1cc(Cl)c(/C(Cl)=C/C=C2/CCCC2=O)c(=O)o1
InChIInChI=1S/C14H12Cl2O3/c1-8-7-11(16)13(14(18)19-8)10(15)6-5-9-3-2-4-12(9)17/h5-7H,2-4H2,1H3/b9-5-,10-6-
InChIKeyKUPREABDHAIFFZ-OZDSWYPASA-N
XLogP3.86
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Chloropentanoyl)-6-methylpyran-2-one
CID 135041085
3,4-Dichloro-5-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)furan-2-one
CID 164104658
5-(5,5-Dichloropenta-2,4-dienoyl)-6-methylpyran-2-one
CID 716916
5-((2E)-5,5-dichloropenta-2,4-dienoyl)-6-methylpyran-2-one
CID 716919
4-Chloro-3-(1-chlorobut-1-enyl)-6-methylpyran-2-one
CID 6612591
4-chloro-3-(1-chloro-1-buten-1-yl)-6-methyl-2H-pyran-2-one
CID 30450502
4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one
CID 46837479
3-(Chloromethyl)-6-methyl-5-propylpyran-2-one
CID 129985974

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one?
The IUPAC name of 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one (CID 46837480) is 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one?
The canonical SMILES for 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one is Cc1cc(Cl)c(/C(Cl)=C/C=C2/CCCC2=O)c(=O)o1.
What is the InChIKey of 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one?
The InChIKey is KUPREABDHAIFFZ-OZDSWYPASA-N. The full InChI is InChI=1S/C14H12Cl2O3/c1-8-7-11(16)13(14(18)19-8)10(15)6-5-9-3-2-4-12(9)17/h5-7H,2-4H2,1H3/b9-5-,10-6-.
What are the key properties of 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one?
4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one has a molecular weight of 299.15 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one is sourced from PubChem (CID 46837480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).