1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran

C48H67F2IO2 — CID 157180246

IUPAC1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran
SMILESC#CC1CCC(C2CCC(CCC)CC2)CC1.CCCC1CCC(C2CCC(c3cc4cc(C)cc(F)c4o3)CC2)CC1.Cc1cc(F)c(O)c(I)c1
InChIInChI=1S/C24H33FO.C17H28.C7H6FIO/c1-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)23-15-21-13-16(2)14-22(25)24(21)26-23;1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16;1-4-2-5(8)7(10)6(9)3-4/h13-15,17-20H,3-12H2,1-2H3;2,14-17H,3,5-13H2,1H3;2-3,10H,1H3
InChIKeyAOMITONWRCDCMS-UHFFFAOYSA-N
MW840.96 g/mol
LogP15.24
Rot. Bonds7

About 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran

1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran (PubChem CID 157180246) has the molecular formula C48H67F2IO2 and a molecular weight of 840.96 g/mol. Its IUPAC name is 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran.

Molecular Properties

Compound Name1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran
PubChem CID157180246
Molecular FormulaC48H67F2IO2
Molecular Weight840.96 g/mol
Exact Mass840.42
IUPAC Name1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran
SMILESC#CC1CCC(C2CCC(CCC)CC2)CC1.CCCC1CCC(C2CCC(c3cc4cc(C)cc(F)c4o3)CC2)CC1.Cc1cc(F)c(O)c(I)c1
InChIInChI=1S/C24H33FO.C17H28.C7H6FIO/c1-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)23-15-21-13-16(2)14-22(25)24(21)26-23;1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16;1-4-2-5(8)7(10)6(9)3-4/h13-15,17-20H,3-12H2,1-2H3;2,14-17H,3,5-13H2,1H3;2-3,10H,1H3
InChIKeyAOMITONWRCDCMS-UHFFFAOYSA-N
XLogP15.24
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.96
LogP ≤ 515.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran with MolForge

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Related Compounds

2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
4,5-difluoro-2-(4-propylcyclohexyl)-8,9-dihydro-7H-furo[3,2-f]chromene
CID 59215267
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
5,6-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-1H-indene
CID 139945530
2-fluoro-1-iodo-4-(4-propylcyclohexyl)benzene
CID 18681375
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,6-difluorophenol
CID 165344858
1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59734850
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran?
The IUPAC name of 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran (CID 157180246) is 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran.
What is the SMILES notation for 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran?
The canonical SMILES for 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran is C#CC1CCC(C2CCC(CCC)CC2)CC1.CCCC1CCC(C2CCC(c3cc4cc(C)cc(F)c4o3)CC2)CC1.Cc1cc(F)c(O)c(I)c1.
What is the InChIKey of 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran?
The InChIKey is AOMITONWRCDCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO.C17H28.C7H6FIO/c1-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)23-15-21-13-16(2)14-22(25)24(21)26-23;1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16;1-4-2-5(8)7(10)6(9)3-4/h13-15,17-20H,3-12H2,1-2H3;2,14-17H,3,5-13H2,1H3;2-3,10H,1H3.
What are the key properties of 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran?
1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran has a molecular weight of 840.96 g/mol, XLogP of 15.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(4-propylcyclohexyl)cyclohexane;2-fluoro-6-iodo-4-methylphenol;7-fluoro-5-methyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1-benzofuran is sourced from PubChem (CID 157180246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).