6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene

C30H46F2O — CID 21106262

IUPAC6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene
SMILESCCCCCC1CCc2cc(CCC3CCC(C4CCC(CC)CC4)CC3)c(F)c(F)c2O1
InChIInChI=1S/C30H46F2O/c1-3-5-6-7-27-19-18-26-20-25(28(31)29(32)30(26)33-27)17-12-22-10-15-24(16-11-22)23-13-8-21(4-2)9-14-23/h20-24,27H,3-19H2,1-2H3
InChIKeyVZODZZAKTOKSFB-UHFFFAOYSA-N
MW460.69 g/mol
LogP9.19
Rot. Bonds9

About 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene

6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene (PubChem CID 21106262) has the molecular formula C30H46F2O and a molecular weight of 460.69 g/mol. Its IUPAC name is 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene
PubChem CID21106262
Molecular FormulaC30H46F2O
Molecular Weight460.69 g/mol
Exact Mass460.35
IUPAC Name6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene
SMILESCCCCCC1CCc2cc(CCC3CCC(C4CCC(CC)CC4)CC3)c(F)c(F)c2O1
InChIInChI=1S/C30H46F2O/c1-3-5-6-7-27-19-18-26-20-25(28(31)29(32)30(26)33-27)17-12-22-10-15-24(16-11-22)23-13-8-21(4-2)9-14-23/h20-24,27H,3-19H2,1-2H3
InChIKeyVZODZZAKTOKSFB-UHFFFAOYSA-N
XLogP9.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene (CID 21106262) is 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene is CCCCCC1CCc2cc(CCC3CCC(C4CCC(CC)CC4)CC3)c(F)c(F)c2O1.
What is the InChIKey of 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene?
The InChIKey is VZODZZAKTOKSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2O/c1-3-5-6-7-27-19-18-26-20-25(28(31)29(32)30(26)33-27)17-12-22-10-15-24(16-11-22)23-13-8-21(4-2)9-14-23/h20-24,27H,3-19H2,1-2H3.
What are the key properties of 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene?
6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene has a molecular weight of 460.69 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-7,8-difluoro-2-pentyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 21106262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).