1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene

C20H25IO4 — CID 163664325

IUPAC1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
SMILESCCCCc1cc(OC)cc(-c2cc(OC)cc(I)c2OC)c1OC
InChIInChI=1S/C20H25IO4/c1-6-7-8-13-9-14(22-2)10-16(19(13)24-4)17-11-15(23-3)12-18(21)20(17)25-5/h9-12H,6-8H2,1-5H3
InChIKeyIXBZQTAYWQWJLI-UHFFFAOYSA-N
MW456.32 g/mol
LogP5.34
Rot. Bonds8

About 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene

1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene (PubChem CID 163664325) has the molecular formula C20H25IO4 and a molecular weight of 456.32 g/mol. Its IUPAC name is 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
PubChem CID163664325
Molecular FormulaC20H25IO4
Molecular Weight456.32 g/mol
Exact Mass456.08
IUPAC Name1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
SMILESCCCCc1cc(OC)cc(-c2cc(OC)cc(I)c2OC)c1OC
InChIInChI=1S/C20H25IO4/c1-6-7-8-13-9-14(22-2)10-16(19(13)24-4)17-11-15(23-3)12-18(21)20(17)25-5/h9-12H,6-8H2,1-5H3
InChIKeyIXBZQTAYWQWJLI-UHFFFAOYSA-N
XLogP5.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-butyl-6-(2,5-dimethoxyphenyl)-4-methoxyphenoxy]-dichlorophosphane
CID 126723131
1-(fluoromethyl)-3-iodo-2,5-dimethoxybenzene
CID 118824680
1,2-dibutyl-4-methoxybenzene
CID 153315966
1-butyl-3,5-dimethoxybenzene
CID 524875
5-methoxy-2-(methoxymethoxy)-3-octylaniline
CID 22099472
2,4-dimethoxy-6-pentylphenol
CID 13197794
2-butyl-1-hex-1-ynyl-4-methoxybenzene
CID 10752845
1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene
CID 156744288
2-butyl-4-methoxy-1-(methoxymethoxy)benzene
CID 139851851
1-(2-butyl-4-methoxyphenyl)ethanone
CID 67001427
5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
CID 86127224
2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene
CID 171003114

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene?
The IUPAC name of 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene (CID 163664325) is 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene is CCCCc1cc(OC)cc(-c2cc(OC)cc(I)c2OC)c1OC.
What is the InChIKey of 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene?
The InChIKey is IXBZQTAYWQWJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IO4/c1-6-7-8-13-9-14(22-2)10-16(19(13)24-4)17-11-15(23-3)12-18(21)20(17)25-5/h9-12H,6-8H2,1-5H3.
What are the key properties of 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene?
1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene has a molecular weight of 456.32 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-iodo-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 163664325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).