5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

C14H11ClO3 — CID 118722291

IUPAC5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClO3/c1-8-6-12(16)14(18)13(17)7-11(8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H2,16,17,18)
InChIKeyAZONVSPTKRQVLL-UHFFFAOYSA-N
MW262.69 g/mol
LogP3.09
Rot. Bonds1

About 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 118722291) has the molecular formula C14H11ClO3 and a molecular weight of 262.69 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID118722291
Molecular FormulaC14H11ClO3
Molecular Weight262.69 g/mol
Exact Mass262.04
IUPAC Name5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClO3/c1-8-6-12(16)14(18)13(17)7-11(8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H2,16,17,18)
InChIKeyAZONVSPTKRQVLL-UHFFFAOYSA-N
XLogP3.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 118722291) is 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is Cc1cc(=O)c(O)c(O)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is AZONVSPTKRQVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3/c1-8-6-12(16)14(18)13(17)7-11(8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H2,16,17,18).
What are the key properties of 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 262.69 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 118722291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).