3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one

C21H16O3 — CID 53248702

IUPAC3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one
SMILESCOc1ccc(-c2cc3cc(C)c4ccccc4c3oc2=O)cc1
InChIInChI=1S/C21H16O3/c1-13-11-15-12-19(14-7-9-16(23-2)10-8-14)21(22)24-20(15)18-6-4-3-5-17(13)18/h3-12H,1-2H3
InChIKeyXLQHYTPUNOUQOX-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.93
Rot. Bonds2

About 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one

3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one (PubChem CID 53248702) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one
PubChem CID53248702
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one
SMILESCOc1ccc(-c2cc3cc(C)c4ccccc4c3oc2=O)cc1
InChIInChI=1S/C21H16O3/c1-13-11-15-12-19(14-7-9-16(23-2)10-8-14)21(22)24-20(15)18-6-4-3-5-17(13)18/h3-12H,1-2H3
InChIKeyXLQHYTPUNOUQOX-UHFFFAOYSA-N
XLogP4.93
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one (CID 53248702) is 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one is COc1ccc(-c2cc3cc(C)c4ccccc4c3oc2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one?
The InChIKey is XLQHYTPUNOUQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-13-11-15-12-19(14-7-9-16(23-2)10-8-14)21(22)24-20(15)18-6-4-3-5-17(13)18/h3-12H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one?
3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one has a molecular weight of 316.36 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one is sourced from PubChem (CID 53248702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).