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

C24H35FO3 — CID 58383184

IUPAC8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one
SMILESCCCC1CCC(CCOCc2ccc3c(c2F)OC(=O)C(CCC)C3)CC1
InChIInChI=1S/C24H35FO3/c1-3-5-17-7-9-18(10-8-17)13-14-27-16-21-12-11-19-15-20(6-4-2)24(26)28-23(19)22(21)25/h11-12,17-18,20H,3-10,13-16H2,1-2H3
InChIKeyQQUGSUCLHIGGFR-UHFFFAOYSA-N
MW390.54 g/mol
LogP6.22
Rot. Bonds9

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

8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one (PubChem CID 58383184) has the molecular formula C24H35FO3 and a molecular weight of 390.54 g/mol. Its IUPAC name is 8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one
PubChem CID58383184
Molecular FormulaC24H35FO3
Molecular Weight390.54 g/mol
Exact Mass390.26
IUPAC Name8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one
SMILESCCCC1CCC(CCOCc2ccc3c(c2F)OC(=O)C(CCC)C3)CC1
InChIInChI=1S/C24H35FO3/c1-3-5-17-7-9-18(10-8-17)13-14-27-16-21-12-11-19-15-20(6-4-2)24(26)28-23(19)22(21)25/h11-12,17-18,20H,3-10,13-16H2,1-2H3
InChIKeyQQUGSUCLHIGGFR-UHFFFAOYSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one?
The IUPAC name of 8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one (CID 58383184) is 8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one is CCCC1CCC(CCOCc2ccc3c(c2F)OC(=O)C(CCC)C3)CC1.
What is the InChIKey of 8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one?
The InChIKey is QQUGSUCLHIGGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FO3/c1-3-5-17-7-9-18(10-8-17)13-14-27-16-21-12-11-19-15-20(6-4-2)24(26)28-23(19)22(21)25/h11-12,17-18,20H,3-10,13-16H2,1-2H3.
What are the key properties of 8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one?
8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one has a molecular weight of 390.54 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-propyl-7-[2-(4-propylcyclohexyl)ethoxymethyl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 58383184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).