8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one

C22H31FO4 — CID 58383157

IUPAC8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one
SMILESCCCC1CCC(C(OO)c2ccc3c(c2F)OC(=O)C(CCC)C3)CC1
InChIInChI=1S/C22H31FO4/c1-3-5-14-7-9-15(10-8-14)20(27-25)18-12-11-16-13-17(6-4-2)22(24)26-21(16)19(18)23/h11-12,14-15,17,20,25H,3-10,13H2,1-2H3
InChIKeyOQBHLOGLPPMYDF-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.84
Rot. Bonds7

About 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one

8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one (PubChem CID 58383157) has the molecular formula C22H31FO4 and a molecular weight of 378.48 g/mol. Its IUPAC name is 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one
PubChem CID58383157
Molecular FormulaC22H31FO4
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one
SMILESCCCC1CCC(C(OO)c2ccc3c(c2F)OC(=O)C(CCC)C3)CC1
InChIInChI=1S/C22H31FO4/c1-3-5-14-7-9-15(10-8-14)20(27-25)18-12-11-16-13-17(6-4-2)22(24)26-21(16)19(18)23/h11-12,14-15,17,20,25H,3-10,13H2,1-2H3
InChIKeyOQBHLOGLPPMYDF-UHFFFAOYSA-N
XLogP5.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one?
The IUPAC name of 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one (CID 58383157) is 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one is CCCC1CCC(C(OO)c2ccc3c(c2F)OC(=O)C(CCC)C3)CC1.
What is the InChIKey of 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one?
The InChIKey is OQBHLOGLPPMYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO4/c1-3-5-14-7-9-15(10-8-14)20(27-25)18-12-11-16-13-17(6-4-2)22(24)26-21(16)19(18)23/h11-12,14-15,17,20,25H,3-10,13H2,1-2H3.
What are the key properties of 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one?
8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one has a molecular weight of 378.48 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-[hydroperoxy-(4-propylcyclohexyl)methyl]-3-propyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 58383157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).