1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene

C29H41IO2 — CID 129173092

IUPAC1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene
SMILESCC(C)CC(c1ccc(OC(C)OCc2ccc(C3CCCCC3)cc2)cc1)C(C)(C)I
InChIInChI=1S/C29H41IO2/c1-21(2)19-28(29(4,5)30)26-15-17-27(18-16-26)32-22(3)31-20-23-11-13-25(14-12-23)24-9-7-6-8-10-24/h11-18,21-22,24,28H,6-10,19-20H2,1-5H3
InChIKeyDIIHOCINBWBGKP-UHFFFAOYSA-N
MW548.55 g/mol
LogP9.02
Rot. Bonds10

About 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene

1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene (PubChem CID 129173092) has the molecular formula C29H41IO2 and a molecular weight of 548.55 g/mol. Its IUPAC name is 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene.

Molecular Properties

Compound Name1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene
PubChem CID129173092
Molecular FormulaC29H41IO2
Molecular Weight548.55 g/mol
Exact Mass548.22
IUPAC Name1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene
SMILESCC(C)CC(c1ccc(OC(C)OCc2ccc(C3CCCCC3)cc2)cc1)C(C)(C)I
InChIInChI=1S/C29H41IO2/c1-21(2)19-28(29(4,5)30)26-15-17-27(18-16-26)32-22(3)31-20-23-11-13-25(14-12-23)24-9-7-6-8-10-24/h11-18,21-22,24,28H,6-10,19-20H2,1-5H3
InChIKeyDIIHOCINBWBGKP-UHFFFAOYSA-N
XLogP9.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-4-[2-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethoxy]benzene
CID 90780259
4-[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl]-2,5-dimethylhexan-2-amine
CID 123490270
1-butan-2-yl-4-[1-[2-(4-cyclohexylphenyl)ethoxy]-2-methylpropoxy]benzene
CID 89343379
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123766383
1-(4-cyclohexylphenyl)-N,3-dimethylbutan-1-amine
CID 43484998
1-butan-2-yl-4-[1-[3-(3-cyclohexylphenyl)propoxy]ethoxy]benzene
CID 88993256
1-(1-chloroprop-1-enoxymethyl)-4-cyclohexylbenzene
CID 91381160
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123388037
1-[1-cyclohexyl-1-[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 139654696
3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal
CID 143952563

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene?
The IUPAC name of 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene (CID 129173092) is 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene.
What is the SMILES notation for 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene?
The canonical SMILES for 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene is CC(C)CC(c1ccc(OC(C)OCc2ccc(C3CCCCC3)cc2)cc1)C(C)(C)I.
What is the InChIKey of 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene?
The InChIKey is DIIHOCINBWBGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41IO2/c1-21(2)19-28(29(4,5)30)26-15-17-27(18-16-26)32-22(3)31-20-23-11-13-25(14-12-23)24-9-7-6-8-10-24/h11-18,21-22,24,28H,6-10,19-20H2,1-5H3.
What are the key properties of 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene?
1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene has a molecular weight of 548.55 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[1-[4-(2-iodo-2,5-dimethylhexan-3-yl)phenoxy]ethoxymethyl]benzene is sourced from PubChem (CID 129173092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).