(3-oxobenzo[f]chromen-1-yl)methyl propanoate

C17H14O4 — CID 7851232

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl propanoate
SMILESCCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C17H14O4/c1-2-15(18)20-10-12-9-16(19)21-14-8-7-11-5-3-4-6-13(11)17(12)14/h3-9H,2,10H2,1H3
InChIKeyUQPGRLJUCKUOIR-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.40
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl propanoate

(3-oxobenzo[f]chromen-1-yl)methyl propanoate (PubChem CID 7851232) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl propanoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl propanoate
PubChem CID7851232
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl propanoate
SMILESCCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C17H14O4/c1-2-15(18)20-10-12-9-16(19)21-14-8-7-11-5-3-4-6-13(11)17(12)14/h3-9H,2,10H2,1H3
InChIKeyUQPGRLJUCKUOIR-UHFFFAOYSA-N
XLogP3.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxobenzo[f]chromen-1-yl)methyl propanoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl propanoate (CID 7851232) is (3-oxobenzo[f]chromen-1-yl)methyl propanoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl propanoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl propanoate is CCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl propanoate?
The InChIKey is UQPGRLJUCKUOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-2-15(18)20-10-12-9-16(19)21-14-8-7-11-5-3-4-6-13(11)17(12)14/h3-9H,2,10H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl propanoate?
(3-oxobenzo[f]chromen-1-yl)methyl propanoate has a molecular weight of 282.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl propanoate is sourced from PubChem (CID 7851232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).