3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one

C20H20O3 — CID 54736429

IUPAC3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one
SMILESCc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C
InChIInChI=1S/C20H20O3/c1-11-5-6-15(7-12(11)2)10-17-19(21)16-8-13(3)14(4)9-18(16)23-20(17)22/h5-9,21H,10H2,1-4H3
InChIKeyNHHOOZBYRFKVFW-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.32
Rot. Bonds2

About 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one

3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one (PubChem CID 54736429) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one
PubChem CID54736429
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one
SMILESCc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C
InChIInChI=1S/C20H20O3/c1-11-5-6-15(7-12(11)2)10-17-19(21)16-8-13(3)14(4)9-18(16)23-20(17)22/h5-9,21H,10H2,1-4H3
InChIKeyNHHOOZBYRFKVFW-UHFFFAOYSA-N
XLogP4.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one (CID 54736429) is 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one is Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one?
The InChIKey is NHHOOZBYRFKVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-11-5-6-15(7-12(11)2)10-17-19(21)16-8-13(3)14(4)9-18(16)23-20(17)22/h5-9,21H,10H2,1-4H3.
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one?
3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one has a molecular weight of 308.38 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-4-hydroxy-6,7-dimethylchromen-2-one is sourced from PubChem (CID 54736429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).