3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one

C20H18O5 — CID 5281950

IUPAC3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one
SMILESC=CC(C)(C)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccccc3)oc12
InChIInChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3
InChIKeyVEXSVXVQCSMKRX-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.04
Rot. Bonds3

About 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one

3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one (PubChem CID 5281950) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one
PubChem CID5281950
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one
SMILESC=CC(C)(C)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccccc3)oc12
InChIInChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3
InChIKeyVEXSVXVQCSMKRX-UHFFFAOYSA-N
XLogP4.04
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one (CID 5281950) is 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one is C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccccc3)oc12.
What is the InChIKey of 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one?
The InChIKey is VEXSVXVQCSMKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3.
What are the key properties of 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one?
3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one has a molecular weight of 338.36 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one is sourced from PubChem (CID 5281950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).