2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene

C18H26I2O2 — CID 70228376

IUPAC2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene
SMILESCOc1ccc(C2CC(C)(C)C(OC)C(C)(C)C2I)c(I)c1
InChIInChI=1S/C18H26I2O2/c1-17(2)10-13(15(20)18(3,4)16(17)22-6)12-8-7-11(21-5)9-14(12)19/h7-9,13,15-16H,10H2,1-6H3
InChIKeyFZXCYDIJUJHGAK-UHFFFAOYSA-N
MW528.21 g/mol
LogP5.66
Rot. Bonds3

About 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene

2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene (PubChem CID 70228376) has the molecular formula C18H26I2O2 and a molecular weight of 528.21 g/mol. Its IUPAC name is 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene.

Molecular Properties

Compound Name2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene
PubChem CID70228376
Molecular FormulaC18H26I2O2
Molecular Weight528.21 g/mol
Exact Mass528.00
IUPAC Name2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene
SMILESCOc1ccc(C2CC(C)(C)C(OC)C(C)(C)C2I)c(I)c1
InChIInChI=1S/C18H26I2O2/c1-17(2)10-13(15(20)18(3,4)16(17)22-6)12-8-7-11(21-5)9-14(12)19/h7-9,13,15-16H,10H2,1-6H3
InChIKeyFZXCYDIJUJHGAK-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.21
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 121014201
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1,5-dimethoxy-2,2-dimethyl-1,3-dihydroindene
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(4S,5R)-4,5-bis(2-iodo-4-methoxyphenyl)-4,5-dihydro-1H-imidazole
CID 11734185
methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate
CID 125180781
3-(2,4-dimethoxyphenyl)-2,2-dimethylcyclobutan-1-ol
CID 81416329
(4R)-4-amino-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 124562773
N-(1-bicyclo[1.1.1]pentanyl)-2-iodo-4-methoxybenzamide
CID 172646902
2-(3-methoxyphenyl)-4,4-dimethylpyrrolidine
CID 83638655
3',7-dimethoxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-amine
CID 106825079
(1S)-6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837765
1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110349

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene?
The IUPAC name of 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene (CID 70228376) is 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene.
What is the SMILES notation for 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene?
The canonical SMILES for 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene is COc1ccc(C2CC(C)(C)C(OC)C(C)(C)C2I)c(I)c1.
What is the InChIKey of 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene?
The InChIKey is FZXCYDIJUJHGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26I2O2/c1-17(2)10-13(15(20)18(3,4)16(17)22-6)12-8-7-11(21-5)9-14(12)19/h7-9,13,15-16H,10H2,1-6H3.
What are the key properties of 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene?
2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene has a molecular weight of 528.21 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene is sourced from PubChem (CID 70228376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).