4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

C17H17ClO3 — CID 3070523

IUPAC4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H17ClO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3
InChIKeyMEQBHSQVKSOTHS-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.10
Rot. Bonds2

About 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 3070523) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID3070523
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H17ClO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3
InChIKeyMEQBHSQVKSOTHS-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one (CID 3070523) is 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)c2ccc(Cl)cc2)C2(CCCCC2)OC1=O.
What is the InChIKey of 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is MEQBHSQVKSOTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one?
4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 304.77 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 3070523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).