4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one

C17H14O3 — CID 76852674

IUPAC4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
SMILESCc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H14O3/c1-11-6-8-12(9-7-11)10-14-16(18)13-4-2-3-5-15(13)20-17(14)19/h2-9,18H,10H2,1H3
InChIKeyMDWMQXFHFNSVBH-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.40
Rot. Bonds2

About 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one

4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one (PubChem CID 76852674) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
PubChem CID76852674
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
SMILESCc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H14O3/c1-11-6-8-12(9-7-11)10-14-16(18)13-4-2-3-5-15(13)20-17(14)19/h2-9,18H,10H2,1H3
InChIKeyMDWMQXFHFNSVBH-UHFFFAOYSA-N
XLogP3.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.40
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 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one (CID 76852674) is 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one is Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one?
The InChIKey is MDWMQXFHFNSVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-11-6-8-12(9-7-11)10-14-16(18)13-4-2-3-5-15(13)20-17(14)19/h2-9,18H,10H2,1H3.
What are the key properties of 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one has a molecular weight of 266.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 76852674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).