2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one

C21H16O3 — CID 44592011

IUPAC2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one
SMILESCOc1ccccc1Cc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H16O3/c1-23-19-9-5-3-7-15(19)12-16-13-18-17-8-4-2-6-14(17)10-11-20(18)24-21(16)22/h2-11,13H,12H2,1H3
InChIKeyVCXYTPBLXWPGOC-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.55
Rot. Bonds3

About 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one

2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one (PubChem CID 44592011) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one
PubChem CID44592011
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one
SMILESCOc1ccccc1Cc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H16O3/c1-23-19-9-5-3-7-15(19)12-16-13-18-17-8-4-2-6-14(17)10-11-20(18)24-21(16)22/h2-11,13H,12H2,1H3
InChIKeyVCXYTPBLXWPGOC-UHFFFAOYSA-N
XLogP4.55
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.55
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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Related Compounds

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Splitomicin
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3-Methoxy-7H-benz(de)anthracen-7-one
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2-Naphthyl benzoate
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3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
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3,6-Dimethoxyphenanthren-4-yl acetate
CID 273034
9,10-Dioxo-9,10-dihydroanthracen-2-yl acetate
CID 13182760
Nsc50155
CID 242043
2-acetyl-3H-benzo(f)chromen-3-one
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2-benzoyl-1H-benzo[f]chromen-3(2H)-one
CID 16805603

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one (CID 44592011) is 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one is COc1ccccc1Cc1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one?
The InChIKey is VCXYTPBLXWPGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-23-19-9-5-3-7-15(19)12-16-13-18-17-8-4-2-6-14(17)10-11-20(18)24-21(16)22/h2-11,13H,12H2,1H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one?
2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one has a molecular weight of 316.36 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 44592011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).