3-ethoxy-2-phenylbenzo[f]chromen-1-one

C21H16O3 — CID 171976127

IUPAC3-ethoxy-2-phenylbenzo[f]chromen-1-one
SMILESCCOc1oc2ccc3ccccc3c2c(=O)c1-c1ccccc1
InChIInChI=1S/C21H16O3/c1-2-23-21-18(15-9-4-3-5-10-15)20(22)19-16-11-7-6-8-14(16)12-13-17(19)24-21/h3-13H,2H2,1H3
InChIKeyWCAXJMSEDWBVOA-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.01
Rot. Bonds3

About 3-ethoxy-2-phenylbenzo[f]chromen-1-one

3-ethoxy-2-phenylbenzo[f]chromen-1-one (PubChem CID 171976127) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-ethoxy-2-phenylbenzo[f]chromen-1-one.

Molecular Properties

Compound Name3-ethoxy-2-phenylbenzo[f]chromen-1-one
PubChem CID171976127
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name3-ethoxy-2-phenylbenzo[f]chromen-1-one
SMILESCCOc1oc2ccc3ccccc3c2c(=O)c1-c1ccccc1
InChIInChI=1S/C21H16O3/c1-2-23-21-18(15-9-4-3-5-10-15)20(22)19-16-11-7-6-8-14(16)12-13-17(19)24-21/h3-13H,2H2,1H3
InChIKeyWCAXJMSEDWBVOA-UHFFFAOYSA-N
XLogP5.01
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-phenylbenzo[f]chromen-1-one?
The IUPAC name of 3-ethoxy-2-phenylbenzo[f]chromen-1-one (CID 171976127) is 3-ethoxy-2-phenylbenzo[f]chromen-1-one.
What is the SMILES notation for 3-ethoxy-2-phenylbenzo[f]chromen-1-one?
The canonical SMILES for 3-ethoxy-2-phenylbenzo[f]chromen-1-one is CCOc1oc2ccc3ccccc3c2c(=O)c1-c1ccccc1.
What is the InChIKey of 3-ethoxy-2-phenylbenzo[f]chromen-1-one?
The InChIKey is WCAXJMSEDWBVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-2-23-21-18(15-9-4-3-5-10-15)20(22)19-16-11-7-6-8-14(16)12-13-17(19)24-21/h3-13H,2H2,1H3.
What are the key properties of 3-ethoxy-2-phenylbenzo[f]chromen-1-one?
3-ethoxy-2-phenylbenzo[f]chromen-1-one has a molecular weight of 316.36 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-phenylbenzo[f]chromen-1-one is sourced from PubChem (CID 171976127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).