1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol

C33H50F2O2 — CID 71065539

IUPAC1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol
SMILESCCC1CCC(C2CCC(C3CCC(CCC4CCc5cc(C(C)O)c(F)c(F)c5O4)CC3)CC2)CC1
InChIInChI=1S/C33H50F2O2/c1-3-22-4-9-24(10-5-22)26-13-15-27(16-14-26)25-11-6-23(7-12-25)8-18-29-19-17-28-20-30(21(2)36)31(34)32(35)33(28)37-29/h20-27,29,36H,3-19H2,1-2H3
InChIKeyYVSQCXVLDWKFCS-UHFFFAOYSA-N
MW516.76 g/mol
LogP9.32
Rot. Bonds7

About 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol

1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol (PubChem CID 71065539) has the molecular formula C33H50F2O2 and a molecular weight of 516.76 g/mol. Its IUPAC name is 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol
PubChem CID71065539
Molecular FormulaC33H50F2O2
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol
SMILESCCC1CCC(C2CCC(C3CCC(CCC4CCc5cc(C(C)O)c(F)c(F)c5O4)CC3)CC2)CC1
InChIInChI=1S/C33H50F2O2/c1-3-22-4-9-24(10-5-22)26-13-15-27(16-14-26)25-11-6-23(7-12-25)8-18-29-19-17-28-20-30(21(2)36)31(34)32(35)33(28)37-29/h20-27,29,36H,3-19H2,1-2H3
InChIKeyYVSQCXVLDWKFCS-UHFFFAOYSA-N
XLogP9.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol?
The IUPAC name of 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol (CID 71065539) is 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol.
What is the SMILES notation for 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol?
The canonical SMILES for 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol is CCC1CCC(C2CCC(C3CCC(CCC4CCc5cc(C(C)O)c(F)c(F)c5O4)CC3)CC2)CC1.
What is the InChIKey of 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol?
The InChIKey is YVSQCXVLDWKFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50F2O2/c1-3-22-4-9-24(10-5-22)26-13-15-27(16-14-26)25-11-6-23(7-12-25)8-18-29-19-17-28-20-30(21(2)36)31(34)32(35)33(28)37-29/h20-27,29,36H,3-19H2,1-2H3.
What are the key properties of 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol?
1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol has a molecular weight of 516.76 g/mol, XLogP of 9.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol is sourced from PubChem (CID 71065539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).