carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium

C25H38F2O2VY — CID 158992757

IUPACcarbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium
SMILESC=CC1CCC(C2CCC(COc3ccc(C)c(F)c3F)CC2)CC1.[C-]#CO.[CH3-].[H][H].[H][H].[V+2].[Y]
InChIInChI=1S/C22H30F2O.C2HO.CH3.V.Y.2H2/c1-3-16-5-9-18(10-6-16)19-11-7-17(8-12-19)14-25-20-13-4-15(2)21(23)22(20)24;1-2-3;;;;;/h3-4,13,16-19H,1,5-12,14H2,2H3;3H;1H3;;;2*1H/q;2*-1;+2;;;
InChIKeyJWTCXGCOVQMXBV-UHFFFAOYSA-N
MW548.42 g/mol
LogP7.29
Rot. Bonds5

About carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium

carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium (PubChem CID 158992757) has the molecular formula C25H38F2O2VY and a molecular weight of 548.42 g/mol. Its IUPAC name is carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium.

Molecular Properties

Compound Namecarbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium
PubChem CID158992757
Molecular FormulaC25H38F2O2VY
Molecular Weight548.42 g/mol
Exact Mass548.13
IUPAC Namecarbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium
SMILESC=CC1CCC(C2CCC(COc3ccc(C)c(F)c3F)CC2)CC1.[C-]#CO.[CH3-].[H][H].[H][H].[V+2].[Y]
InChIInChI=1S/C22H30F2O.C2HO.CH3.V.Y.2H2/c1-3-16-5-9-18(10-6-16)19-11-7-17(8-12-19)14-25-20-13-4-15(2)21(23)22(20)24;1-2-3;;;;;/h3-4,13,16-19H,1,5-12,14H2,2H3;3H;1H3;;;2*1H/q;2*-1;+2;;;
InChIKeyJWTCXGCOVQMXBV-UHFFFAOYSA-N
XLogP7.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethenylcyclohexyl)methoxy]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161464
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
CID 160962445
2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene
CID 89305817
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88957907
2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)methoxy]benzene;ethane
CID 145011796
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980

Frequently Asked Questions

What is the IUPAC name of carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium?
The IUPAC name of carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium (CID 158992757) is carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium.
What is the SMILES notation for carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium?
The canonical SMILES for carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium is C=CC1CCC(C2CCC(COc3ccc(C)c(F)c3F)CC2)CC1.[C-]#CO.[CH3-].[H][H].[H][H].[V+2].[Y].
What is the InChIKey of carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium?
The InChIKey is JWTCXGCOVQMXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O.C2HO.CH3.V.Y.2H2/c1-3-16-5-9-18(10-6-16)19-11-7-17(8-12-19)14-25-20-13-4-15(2)21(23)22(20)24;1-2-3;;;;;/h3-4,13,16-19H,1,5-12,14H2,2H3;3H;1H3;;;2*1H/q;2*-1;+2;;;.
What are the key properties of carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium?
carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium has a molecular weight of 548.42 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylbenzene;ethynol;molecular hydrogen;vanadium(2+);yttrium is sourced from PubChem (CID 158992757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).