5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one

C21H22O5 — CID 42608070

IUPAC5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1)OC(c1ccc(OCC=C(C)C)cc1)CC2=O
InChIInChI=1S/C21H22O5/c1-13(2)8-9-25-15-6-4-14(5-7-15)19-12-18(23)21-17(22)10-16(24-3)11-20(21)26-19/h4-8,10-11,19,22H,9,12H2,1-3H3
InChIKeyXTBZRPYCQNETRR-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.45
Rot. Bonds5

About 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one

5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 42608070) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one
PubChem CID42608070
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1)OC(c1ccc(OCC=C(C)C)cc1)CC2=O
InChIInChI=1S/C21H22O5/c1-13(2)8-9-25-15-6-4-14(5-7-15)19-12-18(23)21-17(22)10-16(24-3)11-20(21)26-19/h4-8,10-11,19,22H,9,12H2,1-3H3
InChIKeyXTBZRPYCQNETRR-UHFFFAOYSA-N
XLogP4.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
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 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one (CID 42608070) is 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one is COc1cc(O)c2c(c1)OC(c1ccc(OCC=C(C)C)cc1)CC2=O.
What is the InChIKey of 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is XTBZRPYCQNETRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(2)8-9-25-15-6-4-14(5-7-15)19-12-18(23)21-17(22)10-16(24-3)11-20(21)26-19/h4-8,10-11,19,22H,9,12H2,1-3H3.
What are the key properties of 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one?
5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 354.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methoxy-2-[4-(3-methylbut-2-enoxy)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 42608070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).