1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene

C16H16ClIO2 — CID 114774472

IUPAC1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene
SMILESCOc1cccc(C(CI)OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClIO2/c1-19-15-4-2-3-13(9-15)16(10-18)20-11-12-5-7-14(17)8-6-12/h2-9,16H,10-11H2,1H3
InChIKeyQOOCOPTZZNSOIX-UHFFFAOYSA-N
MW402.66 g/mol
LogP5.04
Rot. Bonds6

About 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene

1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene (PubChem CID 114774472) has the molecular formula C16H16ClIO2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene
PubChem CID114774472
Molecular FormulaC16H16ClIO2
Molecular Weight402.66 g/mol
Exact Mass401.99
IUPAC Name1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene
SMILESCOc1cccc(C(CI)OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClIO2/c1-19-15-4-2-3-13(9-15)16(10-18)20-11-12-5-7-14(17)8-6-12/h2-9,16H,10-11H2,1H3
InChIKeyQOOCOPTZZNSOIX-UHFFFAOYSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 55.04
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

2-[(4-chlorophenyl)methoxy-(3-methoxyphenyl)methyl]-1-methylimidazole
CID 10569356
2-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethanamine
CID 65124586
1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene
CID 103405052
N-[(4-chlorophenyl)methyl]-1-(3-methoxyphenyl)-1-phosphanylmethanamine;ethane
CID 176995318
(R)-(4-chlorophenyl)-(3-methoxyphenyl)methanol
CID 7146657
1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
CID 63437203
(S)-(4-chlorophenyl)-(3-methoxyphenyl)methanol
CID 7146658
2-(4-chlorophenyl)-2-(3-methoxyphenyl)ethanamine
CID 82023304
1-chloro-3-[2-iodo-1-(2-methoxyethoxy)ethyl]benzene
CID 114773109
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
(2,4-dichlorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092347
N-[(4-chlorophenyl)methyl]-4-[(2S)-2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 92771149

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene?
The IUPAC name of 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene (CID 114774472) is 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene.
What is the SMILES notation for 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene?
The canonical SMILES for 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene is COc1cccc(C(CI)OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene?
The InChIKey is QOOCOPTZZNSOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClIO2/c1-19-15-4-2-3-13(9-15)16(10-18)20-11-12-5-7-14(17)8-6-12/h2-9,16H,10-11H2,1H3.
What are the key properties of 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene?
1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene has a molecular weight of 402.66 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[2-iodo-1-(3-methoxyphenyl)ethoxy]methyl]benzene is sourced from PubChem (CID 114774472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).