2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde

C21H14O4 — CID 7762774

IUPAC2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C21H14O4/c22-12-15-6-2-4-8-18(15)24-13-16-11-20(23)25-19-10-9-14-5-1-3-7-17(14)21(16)19/h1-12H,13H2
InChIKeyYJGPDAVBHALDMV-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.34
Rot. Bonds4

About 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde

2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde (PubChem CID 7762774) has the molecular formula C21H14O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde
PubChem CID7762774
Molecular FormulaC21H14O4
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C21H14O4/c22-12-15-6-2-4-8-18(15)24-13-16-11-20(23)25-19-10-9-14-5-1-3-7-17(14)21(16)19/h1-12H,13H2
InChIKeyYJGPDAVBHALDMV-UHFFFAOYSA-N
XLogP4.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde?
The IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde (CID 7762774) is 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde.
What is the SMILES notation for 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde?
The canonical SMILES for 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde is O=Cc1ccccc1OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde?
The InChIKey is YJGPDAVBHALDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4/c22-12-15-6-2-4-8-18(15)24-13-16-11-20(23)25-19-10-9-14-5-1-3-7-17(14)21(16)19/h1-12H,13H2.
What are the key properties of 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde?
2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde has a molecular weight of 330.34 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde is sourced from PubChem (CID 7762774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).