2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one

C25H18O4 — CID 137119475

IUPAC2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)c1cccc(-c2cccc3ccccc23)c1
InChIInChI=1S/C25H18O4/c1-15-12-22(26)25(29)23(27)14-21(15)24(28)18-9-4-8-17(13-18)20-11-5-7-16-6-2-3-10-19(16)20/h2-14H,1H3,(H2,26,27,29)
InChIKeyLYHHBANOTFIMCY-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.82
Rot. Bonds3

About 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one

2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 137119475) has the molecular formula C25H18O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one
PubChem CID137119475
Molecular FormulaC25H18O4
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Name2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)c1cccc(-c2cccc3ccccc23)c1
InChIInChI=1S/C25H18O4/c1-15-12-22(26)25(29)23(27)14-21(15)24(28)18-9-4-8-17(13-18)20-11-5-7-16-6-2-3-10-19(16)20/h2-14H,1H3,(H2,26,27,29)
InChIKeyLYHHBANOTFIMCY-UHFFFAOYSA-N
XLogP4.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one (CID 137119475) is 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one is Cc1cc(=O)c(O)c(O)cc1C(=O)c1cccc(-c2cccc3ccccc23)c1.
What is the InChIKey of 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is LYHHBANOTFIMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O4/c1-15-12-22(26)25(29)23(27)14-21(15)24(28)18-9-4-8-17(13-18)20-11-5-7-16-6-2-3-10-19(16)20/h2-14H,1H3,(H2,26,27,29).
What are the key properties of 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 382.42 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 137119475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).