1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol

C28H40F2O2 — CID 89242617

IUPAC1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol
SMILESC=CCCC1CCC(C2CCC(C3CCc4cc(C(O)CC)c(F)c(F)c4O3)CC2)CC1
InChIInChI=1S/C28H40F2O2/c1-3-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25-16-15-22-17-23(24(31)4-2)26(29)27(30)28(22)32-25/h3,17-21,24-25,31H,1,4-16H2,2H3
InChIKeyDPLYNECGRNEROJ-UHFFFAOYSA-N
MW446.62 g/mol
LogP7.68
Rot. Bonds7

About 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol

1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol (PubChem CID 89242617) has the molecular formula C28H40F2O2 and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol.

Molecular Properties

Compound Name1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol
PubChem CID89242617
Molecular FormulaC28H40F2O2
Molecular Weight446.62 g/mol
Exact Mass446.30
IUPAC Name1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol
SMILESC=CCCC1CCC(C2CCC(C3CCc4cc(C(O)CC)c(F)c(F)c4O3)CC2)CC1
InChIInChI=1S/C28H40F2O2/c1-3-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25-16-15-22-17-23(24(31)4-2)26(29)27(30)28(22)32-25/h3,17-21,24-25,31H,1,4-16H2,2H3
InChIKeyDPLYNECGRNEROJ-UHFFFAOYSA-N
XLogP7.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol with MolForge

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Related Compounds

6-ethoxy-7,8-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-chromene
CID 59795181
1-[2-[2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]ethanol
CID 71065539
7,8-difluoro-2-[4-(4-methylcyclohexyl)cyclohexyl]-6-[(4-propylcyclohexyl)methoxy]-3,4-dihydro-2H-chromene
CID 59795168
7,8-difluoro-6-(3-fluoro-4-propylphenyl)-2-[4-(4-propylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-chromene
CID 59795489
1-[2-(4-ethylcyclohexyl)-7-fluoro-3,4-dihydro-2H-chromen-6-yl]butan-1-ol
CID 71065543
7-(difluoromethyl)-8-fluoro-2-(4-propylcyclohexyl)-6-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydro-2H-chromene
CID 59795102
6-butyl-2-[4-(3,3-difluoropropyl)cyclohexyl]-8-fluoro-3,4-dihydro-2H-chromene
CID 58660755
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
CID 53487174
2-ethyl-7,8-difluoro-6-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethenyl]-3,4-dihydro-2H-chromene
CID 72563908
3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene
CID 134465180
6-(4-ethylcyclohexyl)-2-(4-propylcyclohexyl)-7,8-bis(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 59795337

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol?
The IUPAC name of 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol (CID 89242617) is 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol.
What is the SMILES notation for 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol?
The canonical SMILES for 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol is C=CCCC1CCC(C2CCC(C3CCc4cc(C(O)CC)c(F)c(F)c4O3)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol?
The InChIKey is DPLYNECGRNEROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O2/c1-3-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25-16-15-22-17-23(24(31)4-2)26(29)27(30)28(22)32-25/h3,17-21,24-25,31H,1,4-16H2,2H3.
What are the key properties of 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol?
1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol has a molecular weight of 446.62 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-7,8-difluoro-3,4-dihydro-2H-chromen-6-yl]propan-1-ol is sourced from PubChem (CID 89242617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).