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

C15H14Cl2O3 — CID 46837479

IUPAC4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one
SMILESCc1cc(Cl)c(/C(Cl)=C/C=C2/CCCCC2=O)c(=O)o1
InChIInChI=1S/C15H14Cl2O3/c1-9-8-12(17)14(15(19)20-9)11(16)7-6-10-4-2-3-5-13(10)18/h6-8H,2-5H2,1H3/b10-6-,11-7-
InChIKeyQLJZOMUTZPUINS-SQXCDDPUSA-N
MW313.18 g/mol
LogP4.25
Rot. Bonds2

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

4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one (PubChem CID 46837479) has the molecular formula C15H14Cl2O3 and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one
PubChem CID46837479
Molecular FormulaC15H14Cl2O3
Molecular Weight313.18 g/mol
Exact Mass312.03
IUPAC Name4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one
SMILESCc1cc(Cl)c(/C(Cl)=C/C=C2/CCCCC2=O)c(=O)o1
InChIInChI=1S/C15H14Cl2O3/c1-9-8-12(17)14(15(19)20-9)11(16)7-6-10-4-2-3-5-13(10)18/h6-8H,2-5H2,1H3/b10-6-,11-7-
InChIKeyQLJZOMUTZPUINS-SQXCDDPUSA-N
XLogP4.25
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.25
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
4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclopentylidene)prop-1-enyl]-6-methylpyran-2-one
CID 46837480

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one?
The IUPAC name of 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one (CID 46837479) is 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one?
The canonical SMILES for 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one is Cc1cc(Cl)c(/C(Cl)=C/C=C2/CCCCC2=O)c(=O)o1.
What is the InChIKey of 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one?
The InChIKey is QLJZOMUTZPUINS-SQXCDDPUSA-N. The full InChI is InChI=1S/C15H14Cl2O3/c1-9-8-12(17)14(15(19)20-9)11(16)7-6-10-4-2-3-5-13(10)18/h6-8H,2-5H2,1H3/b10-6-,11-7-.
What are the key properties of 4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one?
4-chloro-3-[(Z,3Z)-1-chloro-3-(2-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one has a molecular weight of 313.18 g/mol, XLogP of 4.25, 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-oxocyclohexylidene)prop-1-enyl]-6-methylpyran-2-one is sourced from PubChem (CID 46837479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).