7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one

C20H20O4 — CID 71664587

IUPAC7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
SMILESCc1cc(CCc2c(C)c3ccc(O)cc3oc2=O)cc(C)c1O
InChIInChI=1S/C20H20O4/c1-11-8-14(9-12(2)19(11)22)4-6-17-13(3)16-7-5-15(21)10-18(16)24-20(17)23/h5,7-10,21-22H,4,6H2,1-3H3
InChIKeyAPALIKWULFUJKJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.91
Rot. Bonds3

About 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one

7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one (PubChem CID 71664587) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
PubChem CID71664587
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
SMILESCc1cc(CCc2c(C)c3ccc(O)cc3oc2=O)cc(C)c1O
InChIInChI=1S/C20H20O4/c1-11-8-14(9-12(2)19(11)22)4-6-17-13(3)16-7-5-15(21)10-18(16)24-20(17)23/h5,7-10,21-22H,4,6H2,1-3H3
InChIKeyAPALIKWULFUJKJ-UHFFFAOYSA-N
XLogP3.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one?
The IUPAC name of 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one (CID 71664587) is 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one?
The canonical SMILES for 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one is Cc1cc(CCc2c(C)c3ccc(O)cc3oc2=O)cc(C)c1O.
What is the InChIKey of 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one?
The InChIKey is APALIKWULFUJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-11-8-14(9-12(2)19(11)22)4-6-17-13(3)16-7-5-15(21)10-18(16)24-20(17)23/h5,7-10,21-22H,4,6H2,1-3H3.
What are the key properties of 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one?
7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one has a molecular weight of 324.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one is sourced from PubChem (CID 71664587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).