6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one

C24H34F2O3 — CID 70956439

IUPAC6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one
SMILESCCCC1CCC(C(C)C2CCC(c3ccc(C(C)O)c(F)c3F)CC2)OC1=O
InChIInChI=1S/C24H34F2O3/c1-4-5-18-10-13-21(29-24(18)28)14(2)16-6-8-17(9-7-16)20-12-11-19(15(3)27)22(25)23(20)26/h11-12,14-18,21,27H,4-10,13H2,1-3H3
InChIKeyXNTKPXMSPLAZIP-UHFFFAOYSA-N
MW408.53 g/mol
LogP6.05
Rot. Bonds6

About 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one

6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one (PubChem CID 70956439) has the molecular formula C24H34F2O3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one.

Molecular Properties

Compound Name6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one
PubChem CID70956439
Molecular FormulaC24H34F2O3
Molecular Weight408.53 g/mol
Exact Mass408.25
IUPAC Name6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one
SMILESCCCC1CCC(C(C)C2CCC(c3ccc(C(C)O)c(F)c3F)CC2)OC1=O
InChIInChI=1S/C24H34F2O3/c1-4-5-18-10-13-21(29-24(18)28)14(2)16-6-8-17(9-7-16)20-12-11-19(15(3)27)22(25)23(20)26/h11-12,14-18,21,27H,4-10,13H2,1-3H3
InChIKeyXNTKPXMSPLAZIP-UHFFFAOYSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one?
The IUPAC name of 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one (CID 70956439) is 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one.
What is the SMILES notation for 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one?
The canonical SMILES for 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one is CCCC1CCC(C(C)C2CCC(c3ccc(C(C)O)c(F)c3F)CC2)OC1=O.
What is the InChIKey of 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one?
The InChIKey is XNTKPXMSPLAZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2O3/c1-4-5-18-10-13-21(29-24(18)28)14(2)16-6-8-17(9-7-16)20-12-11-19(15(3)27)22(25)23(20)26/h11-12,14-18,21,27H,4-10,13H2,1-3H3.
What are the key properties of 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one?
6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one has a molecular weight of 408.53 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]ethyl]-3-propyloxan-2-one is sourced from PubChem (CID 70956439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).