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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Related Compounds

1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone
CID 89422199
1-(4-chloro-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83898955
1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone
CID 89422104
tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
CID 161425917
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanone
CID 86677773
[2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid
CID 89420689
3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one
CID 14948663
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]ethanone
CID 84700906
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755

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).