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

C23H24O4 — CID 3497590

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C23H24O4/c24-21(13-10-16-6-2-1-3-7-16)26-15-18-14-22(25)27-20-12-11-17-8-4-5-9-19(17)23(18)20/h4-5,8-9,11-12,14,16H,1-3,6-7,10,13,15H2
InChIKeyOXZZICKDTPLWQA-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.35
Rot. Bonds5

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

(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate (PubChem CID 3497590) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
PubChem CID3497590
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C23H24O4/c24-21(13-10-16-6-2-1-3-7-16)26-15-18-14-22(25)27-20-12-11-17-8-4-5-9-19(17)23(18)20/h4-5,8-9,11-12,14,16H,1-3,6-7,10,13,15H2
InChIKeyOXZZICKDTPLWQA-UHFFFAOYSA-N
XLogP5.35
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.35
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate (CID 3497590) is (3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate?
The InChIKey is OXZZICKDTPLWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c24-21(13-10-16-6-2-1-3-7-16)26-15-18-14-22(25)27-20-12-11-17-8-4-5-9-19(17)23(18)20/h4-5,8-9,11-12,14,16H,1-3,6-7,10,13,15H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate has a molecular weight of 364.44 g/mol, XLogP of 5.35, 5 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 3-cyclohexylpropanoate is sourced from PubChem (CID 3497590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).