2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene

C28H40F2O — CID 72563900

IUPAC2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene
SMILESCC=CC1CCC(c2cc3c(c(F)c2F)OC(CCC2CCC(CC)CC2)CC3)CC1
InChIInChI=1S/C28H40F2O/c1-3-5-20-10-13-22(14-11-20)25-18-23-15-17-24(31-28(23)27(30)26(25)29)16-12-21-8-6-19(4-2)7-9-21/h3,5,18-22,24H,4,6-17H2,1-2H3
InChIKeyIHOWBXGNVXRLQV-UHFFFAOYSA-N
MW430.62 g/mol
LogP8.50
Rot. Bonds6

About 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene

2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene (PubChem CID 72563900) has the molecular formula C28H40F2O and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene
PubChem CID72563900
Molecular FormulaC28H40F2O
Molecular Weight430.62 g/mol
Exact Mass430.30
IUPAC Name2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene
SMILESCC=CC1CCC(c2cc3c(c(F)c2F)OC(CCC2CCC(CC)CC2)CC3)CC1
InChIInChI=1S/C28H40F2O/c1-3-5-20-10-13-22(14-11-20)25-18-23-15-17-24(31-28(23)27(30)26(25)29)16-12-21-8-6-19(4-2)7-9-21/h3,5,18-22,24H,4,6-17H2,1-2H3
InChIKeyIHOWBXGNVXRLQV-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene with MolForge

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Related Compounds

2-ethyl-6-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromene
CID 59795280
7,8-difluoro-6-(4-pentylcyclohexyl)-2-propyl-3,4-dihydro-2H-chromene
CID 69236520
7-(difluoromethyl)-6-(4-ethylcyclohexyl)-8-fluoro-2-propyl-3,4-dihydro-2H-chromene
CID 71065591
7-(difluoromethyl)-8-fluoro-2-propyl-6-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene
CID 59795335
2-[4-(4-ethylcyclohexyl)phenyl]-7,8-difluoro-6-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene
CID 59795492
1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol
CID 71065539
2-ethyl-7,8-difluoro-6-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethenyl]-3,4-dihydro-2H-chromene
CID 72563908
3-chloro-2-fluoro-1-methyl-4-[4-[2-(4-prop-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 76607008
6-[(4-prop-1-enylcyclohexyl)methylsulfanyl]-2-propyl-3,4-dihydro-2H-chromene-7,8-dicarbonitrile
CID 72563899
1-ethyl-4-[(E)-prop-1-enyl]cyclohexane
CID 59981886
3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene
CID 118891328
7,8-difluoro-2-pentyl-6-[(4-pentylcyclohexyl)methoxy]-3,4-dihydro-2H-chromene
CID 102471063

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene?
The IUPAC name of 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene (CID 72563900) is 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene is CC=CC1CCC(c2cc3c(c(F)c2F)OC(CCC2CCC(CC)CC2)CC3)CC1.
What is the InChIKey of 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene?
The InChIKey is IHOWBXGNVXRLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O/c1-3-5-20-10-13-22(14-11-20)25-18-23-15-17-24(31-28(23)27(30)26(25)29)16-12-21-8-6-19(4-2)7-9-21/h3,5,18-22,24H,4,6-17H2,1-2H3.
What are the key properties of 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene?
2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene has a molecular weight of 430.62 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylcyclohexyl)ethyl]-7,8-difluoro-6-(4-prop-1-enylcyclohexyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 72563900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).