disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate

C42H57F4INa2O6 — CID 157405006

IUPACdisodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate
SMILESC=CC1CCC(CI)CC1.C=CC1CCC(CO)CC1.C=CC1CCC(COc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C23H24F4O2.C9H15I.C9H16O.CH2O3.2Na.H/c1-3-14-5-7-15(8-6-14)13-29-19-12-10-17(21(25)23(19)27)16-9-11-18(28-4-2)22(26)20(16)24;2*1-2-8-3-5-9(7-10)6-4-8;2-1-4-3;;;/h3,9-12,14-15H,1,4-8,13H2,2H3;2,8-9H,1,3-7H2;2,8-10H,1,3-7H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyARDHZHVAMZMMOE-UHFFFAOYSA-M
MW906.79 g/mol
LogP4.62
Rot. Bonds12

About disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate

disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate (PubChem CID 157405006) has the molecular formula C42H57F4INa2O6 and a molecular weight of 906.79 g/mol. Its IUPAC name is disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate.

Molecular Properties

Compound Namedisodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate
PubChem CID157405006
Molecular FormulaC42H57F4INa2O6
Molecular Weight906.79 g/mol
Exact Mass906.29
IUPAC Namedisodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate
SMILESC=CC1CCC(CI)CC1.C=CC1CCC(CO)CC1.C=CC1CCC(COc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C23H24F4O2.C9H15I.C9H16O.CH2O3.2Na.H/c1-3-14-5-7-15(8-6-14)13-29-19-12-10-17(21(25)23(19)27)16-9-11-18(28-4-2)22(26)20(16)24;2*1-2-8-3-5-9(7-10)6-4-8;2-1-4-3;;;/h3,9-12,14-15H,1,4-8,13H2,2H3;2,8-9H,1,3-7H2;2,8-10H,1,3-7H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyARDHZHVAMZMMOE-UHFFFAOYSA-M
XLogP4.62
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500906.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde
CID 130282022
2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88957907
1-[(4-ethenylcyclohexyl)methoxy]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161464
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium
CID 158992757
2-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967587
2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
CID 58535498

Frequently Asked Questions

What is the IUPAC name of disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate?
The IUPAC name of disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate (CID 157405006) is disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate.
What is the SMILES notation for disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate?
The canonical SMILES for disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate is C=CC1CCC(CI)CC1.C=CC1CCC(CO)CC1.C=CC1CCC(COc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1.O=CO[O-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate?
The InChIKey is ARDHZHVAMZMMOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24F4O2.C9H15I.C9H16O.CH2O3.2Na.H/c1-3-14-5-7-15(8-6-14)13-29-19-12-10-17(21(25)23(19)27)16-9-11-18(28-4-2)22(26)20(16)24;2*1-2-8-3-5-9(7-10)6-4-8;2-1-4-3;;;/h3,9-12,14-15H,1,4-8,13H2,2H3;2,8-9H,1,3-7H2;2,8-10H,1,3-7H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate?
disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate has a molecular weight of 906.79 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate is sourced from PubChem (CID 157405006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).