1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene

C18H21IO4 — CID 15240745

IUPAC1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene
SMILESCOc1cc(CC(OC)OC)c(I)cc1OCc1ccccc1
InChIInChI=1S/C18H21IO4/c1-20-16-9-14(10-18(21-2)22-3)15(19)11-17(16)23-12-13-7-5-4-6-8-13/h4-9,11,18H,10,12H2,1-3H3
InChIKeyCDCHOLFVYLTGDS-UHFFFAOYSA-N
MW428.27 g/mol
LogP4.04
Rot. Bonds8

About 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene

1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene (PubChem CID 15240745) has the molecular formula C18H21IO4 and a molecular weight of 428.27 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene
PubChem CID15240745
Molecular FormulaC18H21IO4
Molecular Weight428.27 g/mol
Exact Mass428.05
IUPAC Name1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene
SMILESCOc1cc(CC(OC)OC)c(I)cc1OCc1ccccc1
InChIInChI=1S/C18H21IO4/c1-20-16-9-14(10-18(21-2)22-3)15(19)11-17(16)23-12-13-7-5-4-6-8-13/h4-9,11,18H,10,12H2,1-3H3
InChIKeyCDCHOLFVYLTGDS-UHFFFAOYSA-N
XLogP4.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-4-methoxy-2-(nitrosomethyl)-5-phenylmethoxybenzene
CID 90921547
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
1-ethyl-5-methoxy-4-phenylmethoxy-2-propan-2-ylbenzene
CID 121405987
2-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 170892300
4-(2,2-dimethoxy-2-tritioethyl)-2-methoxy-1-phenylmethoxybenzene
CID 10780824
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
3-(2,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71658250
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
N-[2-hydroxy-2-(2-iodo-4-methoxy-5-phenylmethoxyphenyl)ethyl]formamide
CID 23258951
1-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)pentan-3-amine
CID 126483906
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene?
The IUPAC name of 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene (CID 15240745) is 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene is COc1cc(CC(OC)OC)c(I)cc1OCc1ccccc1.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene?
The InChIKey is CDCHOLFVYLTGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IO4/c1-20-16-9-14(10-18(21-2)22-3)15(19)11-17(16)23-12-13-7-5-4-6-8-13/h4-9,11,18H,10,12H2,1-3H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene?
1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene has a molecular weight of 428.27 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-2-iodo-5-methoxy-4-phenylmethoxybenzene is sourced from PubChem (CID 15240745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).