2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene

C30H40F2O — CID 58660427

IUPAC2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene
SMILESCCCCCCCc1ccc2c(c1)CCC(CCC1CCC(c3ccc(F)c(F)c3)CC1)O2
InChIInChI=1S/C30H40F2O/c1-2-3-4-5-6-7-23-11-19-30-26(20-23)14-17-27(33-30)16-10-22-8-12-24(13-9-22)25-15-18-28(31)29(32)21-25/h11,15,18-22,24,27H,2-10,12-14,16-17H2,1H3
InChIKeyDVSZWMCJJUKYTG-UHFFFAOYSA-N
MW454.65 g/mol
LogP8.93
Rot. Bonds10

About 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene

2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene (PubChem CID 58660427) has the molecular formula C30H40F2O and a molecular weight of 454.65 g/mol. Its IUPAC name is 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene
PubChem CID58660427
Molecular FormulaC30H40F2O
Molecular Weight454.65 g/mol
Exact Mass454.30
IUPAC Name2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene
SMILESCCCCCCCc1ccc2c(c1)CCC(CCC1CCC(c3ccc(F)c(F)c3)CC1)O2
InChIInChI=1S/C30H40F2O/c1-2-3-4-5-6-7-23-11-19-30-26(20-23)14-17-27(33-30)16-10-22-8-12-24(13-9-22)25-15-18-28(31)29(32)21-25/h11,15,18-22,24,27H,2-10,12-14,16-17H2,1H3
InChIKeyDVSZWMCJJUKYTG-UHFFFAOYSA-N
XLogP8.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 58.93
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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Related Compounds

2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene
CID 58660564
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane
CID 102071947
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
2,3-difluoro-6-[4-(4-hexylphenyl)cyclohexyl]naphthalene
CID 139846844

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene?
The IUPAC name of 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene (CID 58660427) is 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene?
The canonical SMILES for 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene is CCCCCCCc1ccc2c(c1)CCC(CCC1CCC(c3ccc(F)c(F)c3)CC1)O2.
What is the InChIKey of 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene?
The InChIKey is DVSZWMCJJUKYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O/c1-2-3-4-5-6-7-23-11-19-30-26(20-23)14-17-27(33-30)16-10-22-8-12-24(13-9-22)25-15-18-28(31)29(32)21-25/h11,15,18-22,24,27H,2-10,12-14,16-17H2,1H3.
What are the key properties of 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene?
2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene has a molecular weight of 454.65 g/mol, XLogP of 8.93, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58660427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).