4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane

C43H67F2NO2S2 — CID 143189142

IUPAC4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane
SMILESC=C(C#N)C=O.CCCC1CCC(c2cc(F)c(C3CSCS3)c(F)c2)CC1.CCCCCCCC1CCCC(C2CCC(OC)CC2)CC1
InChIInChI=1S/C21H40O.C18H24F2S2.C4H3NO/c1-3-4-5-6-7-9-18-10-8-11-19(13-12-18)20-14-16-21(22-2)17-15-20;1-2-3-12-4-6-13(7-5-12)14-8-15(19)18(16(20)9-14)17-10-21-11-22-17;1-4(2-5)3-6/h18-21H,3-17H2,1-2H3;8-9,12-13,17H,2-7,10-11H2,1H3;3H,1H2
InChIKeyAYNNQWMRVGFYHF-UHFFFAOYSA-N
MW732.14 g/mol
LogP13.53
Rot. Bonds13

About 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane

4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane (PubChem CID 143189142) has the molecular formula C43H67F2NO2S2 and a molecular weight of 732.14 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane
PubChem CID143189142
Molecular FormulaC43H67F2NO2S2
Molecular Weight732.14 g/mol
Exact Mass731.46
IUPAC Name4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane
SMILESC=C(C#N)C=O.CCCC1CCC(c2cc(F)c(C3CSCS3)c(F)c2)CC1.CCCCCCCC1CCCC(C2CCC(OC)CC2)CC1
InChIInChI=1S/C21H40O.C18H24F2S2.C4H3NO/c1-3-4-5-6-7-9-18-10-8-11-19(13-12-18)20-14-16-21(22-2)17-15-20;1-2-3-12-4-6-13(7-5-12)14-8-15(19)18(16(20)9-14)17-10-21-11-22-17;1-4(2-5)3-6/h18-21H,3-17H2,1-2H3;8-9,12-13,17H,2-7,10-11H2,1H3;3H,1H2
InChIKeyAYNNQWMRVGFYHF-UHFFFAOYSA-N
XLogP13.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.14
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
[4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate
CID 143189183
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
5-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;5-[4-(4-cyclopropylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 162201293
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 59937239
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247357
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane?
The IUPAC name of 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane (CID 143189142) is 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane.
What is the SMILES notation for 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane?
The canonical SMILES for 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane is C=C(C#N)C=O.CCCC1CCC(c2cc(F)c(C3CSCS3)c(F)c2)CC1.CCCCCCCC1CCCC(C2CCC(OC)CC2)CC1.
What is the InChIKey of 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane?
The InChIKey is AYNNQWMRVGFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O.C18H24F2S2.C4H3NO/c1-3-4-5-6-7-9-18-10-8-11-19(13-12-18)20-14-16-21(22-2)17-15-20;1-2-3-12-4-6-13(7-5-12)14-8-15(19)18(16(20)9-14)17-10-21-11-22-17;1-4(2-5)3-6/h18-21H,3-17H2,1-2H3;8-9,12-13,17H,2-7,10-11H2,1H3;3H,1H2.
What are the key properties of 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane?
4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane has a molecular weight of 732.14 g/mol, XLogP of 13.53, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolane;2-formylprop-2-enenitrile;1-heptyl-4-(4-methoxycyclohexyl)cycloheptane is sourced from PubChem (CID 143189142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).