[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene

C29H31IO — CID 57064953

IUPAC[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene
SMILESICC=C(CC1CCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31IO/c30-22-21-28(23-24-13-5-1-6-14-24)31-29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h2-4,7-12,15-21,24H,1,5-6,13-14,22-23H2
InChIKeyVVURFCFLIBWCFM-UHFFFAOYSA-N
MW522.47 g/mol
LogP8.28
Rot. Bonds8

About [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene

[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene (PubChem CID 57064953) has the molecular formula C29H31IO and a molecular weight of 522.47 g/mol. Its IUPAC name is [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene.

Molecular Properties

Compound Name[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene
PubChem CID57064953
Molecular FormulaC29H31IO
Molecular Weight522.47 g/mol
Exact Mass522.14
IUPAC Name[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene
SMILESICC=C(CC1CCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31IO/c30-22-21-28(23-24-13-5-1-6-14-24)31-29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h2-4,7-12,15-21,24H,1,5-6,13-14,22-23H2
InChIKeyVVURFCFLIBWCFM-UHFFFAOYSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

lithium 2-trityloxybut-3-enylcycloheptane
CID 163796901
2-cyclohexyl-1,1-diphenylethanol
CID 177391647
trityl 4-formylcyclohexane-1-carboxylate
CID 121274830
4-amino-1-cyclohexyl-4-phenylpentan-3-one
CID 114193549
benzoic acid;methoxymethylcyclohexane
CID 175415905
trityl cyclopropanecarboxylate
CID 75455178
[(Z)-5-cyclohexylpent-2-en-3-yl]benzene
CID 11241663
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
2-cyclopentyl-N-(1,1-diphenylethyl)acetamide
CID 56522804
(3-iodo-1-trityloxyprop-2-enyl)cycloheptane
CID 54248080
2-cyclohexyl-N-(1-hydroxy-2-phenylpropan-2-yl)acetamide
CID 105058964
2-[3-cyclobutyl-1-(diaminomethylideneamino)-1-phenylpropyl]guanidine
CID 87973707

Frequently Asked Questions

What is the IUPAC name of [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene?
The IUPAC name of [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene (CID 57064953) is [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene.
What is the SMILES notation for [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene?
The canonical SMILES for [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene is ICC=C(CC1CCCCC1)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene?
The InChIKey is VVURFCFLIBWCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31IO/c30-22-21-28(23-24-13-5-1-6-14-24)31-29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h2-4,7-12,15-21,24H,1,5-6,13-14,22-23H2.
What are the key properties of [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene?
[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene has a molecular weight of 522.47 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene is sourced from PubChem (CID 57064953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).