1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene

C18H21IO2 — CID 24799167

IUPAC1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
SMILESCOc1ccc(CCCCOCc2ccc(I)cc2)cc1
InChIInChI=1S/C18H21IO2/c1-20-18-11-7-15(8-12-18)4-2-3-13-21-14-16-5-9-17(19)10-6-16/h5-12H,2-4,13-14H2,1H3
InChIKeyCWDRAPZRCLYRID-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.84
Rot. Bonds8

About 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene

1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene (PubChem CID 24799167) has the molecular formula C18H21IO2 and a molecular weight of 396.27 g/mol. Its IUPAC name is 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene.

Molecular Properties

Compound Name1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
PubChem CID24799167
Molecular FormulaC18H21IO2
Molecular Weight396.27 g/mol
Exact Mass396.06
IUPAC Name1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
SMILESCOc1ccc(CCCCOCc2ccc(I)cc2)cc1
InChIInChI=1S/C18H21IO2/c1-20-18-11-7-15(8-12-18)4-2-3-13-21-14-16-5-9-17(19)10-6-16/h5-12H,2-4,13-14H2,1H3
InChIKeyCWDRAPZRCLYRID-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene 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

1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799162
1-iodo-4-[4-[4-(4-iodophenyl)butoxy]butyl]benzene
CID 141318682
1-(4-ethoxybutyl)-4-methoxybenzene
CID 54183977
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
1-iodo-4-(3-phenylmethoxypropyl)benzene
CID 10937065
4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite
CID 170713872
1-methoxy-4-(4-methoxybutyl)benzene
CID 18345059
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
ethane;1-methoxy-4-(4-methoxybutyl)benzene
CID 143283222
4-[2-[(4-methoxyphenyl)methoxy]ethyl]phenol
CID 22157586
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene?
The IUPAC name of 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene (CID 24799167) is 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene.
What is the SMILES notation for 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene?
The canonical SMILES for 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene is COc1ccc(CCCCOCc2ccc(I)cc2)cc1.
What is the InChIKey of 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene?
The InChIKey is CWDRAPZRCLYRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IO2/c1-20-18-11-7-15(8-12-18)4-2-3-13-21-14-16-5-9-17(19)10-6-16/h5-12H,2-4,13-14H2,1H3.
What are the key properties of 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene?
1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene has a molecular weight of 396.27 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene is sourced from PubChem (CID 24799167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).