3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione

C14H13ClO4 — CID 142719848

IUPAC3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione
SMILESCOc1c(C(C)=O)cc(Cl)c(C)c1C1CC(=O)C1=O
InChIInChI=1S/C14H13ClO4/c1-6-10(15)4-8(7(2)16)14(19-3)12(6)9-5-11(17)13(9)18/h4,9H,5H2,1-3H3
InChIKeyLPBNFQCHIWICMO-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.49
Rot. Bonds3

About 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione

3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione (PubChem CID 142719848) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione.

Molecular Properties

Compound Name3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione
PubChem CID142719848
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione
SMILESCOc1c(C(C)=O)cc(Cl)c(C)c1C1CC(=O)C1=O
InChIInChI=1S/C14H13ClO4/c1-6-10(15)4-8(7(2)16)14(19-3)12(6)9-5-11(17)13(9)18/h4,9H,5H2,1-3H3
InChIKeyLPBNFQCHIWICMO-UHFFFAOYSA-N
XLogP2.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione?
The IUPAC name of 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione (CID 142719848) is 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione.
What is the SMILES notation for 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione?
The canonical SMILES for 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione is COc1c(C(C)=O)cc(Cl)c(C)c1C1CC(=O)C1=O.
What is the InChIKey of 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione?
The InChIKey is LPBNFQCHIWICMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-6-10(15)4-8(7(2)16)14(19-3)12(6)9-5-11(17)13(9)18/h4,9H,5H2,1-3H3.
What are the key properties of 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione?
3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione has a molecular weight of 280.71 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione is sourced from PubChem (CID 142719848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).