5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one

C20H18O3 — CID 166897880

IUPAC5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one
SMILESCCc1c(C)cc(=O)c(O)c(O)c1-c1cccc2ccccc12
InChIInChI=1S/C20H18O3/c1-3-14-12(2)11-17(21)19(22)20(23)18(14)16-10-6-8-13-7-4-5-9-15(13)16/h4-11H,3H2,1-2H3,(H2,21,22,23)
InChIKeyITCXCZYVFSKFDZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.15
Rot. Bonds2

About 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one

5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 166897880) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one
PubChem CID166897880
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one
SMILESCCc1c(C)cc(=O)c(O)c(O)c1-c1cccc2ccccc12
InChIInChI=1S/C20H18O3/c1-3-14-12(2)11-17(21)19(22)20(23)18(14)16-10-6-8-13-7-4-5-9-15(13)16/h4-11H,3H2,1-2H3,(H2,21,22,23)
InChIKeyITCXCZYVFSKFDZ-UHFFFAOYSA-N
XLogP4.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one (CID 166897880) is 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one is CCc1c(C)cc(=O)c(O)c(O)c1-c1cccc2ccccc12.
What is the InChIKey of 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ITCXCZYVFSKFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-3-14-12(2)11-17(21)19(22)20(23)18(14)16-10-6-8-13-7-4-5-9-15(13)16/h4-11H,3H2,1-2H3,(H2,21,22,23).
What are the key properties of 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one?
5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 306.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,3-dihydroxy-6-methyl-4-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 166897880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).