2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one

C25H16O4 — CID 155565217

IUPAC2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H16O4/c1-13-11-20(26)25(29)21(27)12-19(13)24(28)18-10-8-16-6-5-14-3-2-4-15-7-9-17(18)23(16)22(14)15/h2-12H,1H3,(H2,26,27,29)
InChIKeyJDXZFBHVKJDWPI-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.89
Rot. Bonds2

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

2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 155565217) has the molecular formula C25H16O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one
PubChem CID155565217
Molecular FormulaC25H16O4
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Name2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C25H16O4/c1-13-11-20(26)25(29)21(27)12-19(13)24(28)18-10-8-16-6-5-14-3-2-4-15-7-9-17(18)23(16)22(14)15/h2-12H,1H3,(H2,26,27,29)
InChIKeyJDXZFBHVKJDWPI-UHFFFAOYSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one (CID 155565217) is 2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one is Cc1cc(=O)c(O)c(O)cc1C(=O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is JDXZFBHVKJDWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O4/c1-13-11-20(26)25(29)21(27)12-19(13)24(28)18-10-8-16-6-5-14-3-2-4-15-7-9-17(18)23(16)22(14)15/h2-12H,1H3,(H2,26,27,29).
What are the key properties of 2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 380.40 g/mol, XLogP of 4.89, 2 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-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155565217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).