5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one

C20H18O5 — CID 6483316

IUPAC5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
SMILESCC(C)CC(=O)c1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3
InChIKeyGKEWZBRIASMMCY-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.10
Rot. Bonds4

About 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one

5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one (PubChem CID 6483316) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
PubChem CID6483316
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
SMILESCC(C)CC(=O)c1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3
InChIKeyGKEWZBRIASMMCY-UHFFFAOYSA-N
XLogP4.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one (CID 6483316) is 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one is CC(C)CC(=O)c1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one?
The InChIKey is GKEWZBRIASMMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3.
What are the key properties of 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one?
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one has a molecular weight of 338.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one is sourced from PubChem (CID 6483316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).