1-iodo-2-(4-octylphenyl)benzene

C20H25I — CID 87323299

IUPAC1-iodo-2-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccccc2I)cc1
InChIInChI=1S/C20H25I/c1-2-3-4-5-6-7-10-17-13-15-18(16-14-17)19-11-8-9-12-20(19)21/h8-9,11-16H,2-7,10H2,1H3
InChIKeyQQDMSEVCYKLHTI-UHFFFAOYSA-N
MW392.32 g/mol
LogP6.86
Rot. Bonds8

About 1-iodo-2-(4-octylphenyl)benzene

1-iodo-2-(4-octylphenyl)benzene (PubChem CID 87323299) has the molecular formula C20H25I and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-iodo-2-(4-octylphenyl)benzene.

Molecular Properties

Compound Name1-iodo-2-(4-octylphenyl)benzene
PubChem CID87323299
Molecular FormulaC20H25I
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name1-iodo-2-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccccc2I)cc1
InChIInChI=1S/C20H25I/c1-2-3-4-5-6-7-10-17-13-15-18(16-14-17)19-11-8-9-12-20(19)21/h8-9,11-16H,2-7,10H2,1H3
InChIKeyQQDMSEVCYKLHTI-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-iodo-2-(4-octylphenyl)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-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1-pentadecyl-4-phenylbenzene
CID 57166115
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-ethenyl-2-(4-hexylphenyl)benzene
CID 173095750
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
2-(4-octylphenyl)benzoic acid
CID 23035037
[2-(4-decylphenyl)phenyl]iodanium tetrafluoroborate
CID 87322663
3-(2-iodophenyl)-5-pentylbenzonitrile
CID 174849277
1-iodo-4-octadecylbenzene
CID 141122271
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-(4-octylphenyl)benzene?
The IUPAC name of 1-iodo-2-(4-octylphenyl)benzene (CID 87323299) is 1-iodo-2-(4-octylphenyl)benzene.
What is the SMILES notation for 1-iodo-2-(4-octylphenyl)benzene?
The canonical SMILES for 1-iodo-2-(4-octylphenyl)benzene is CCCCCCCCc1ccc(-c2ccccc2I)cc1.
What is the InChIKey of 1-iodo-2-(4-octylphenyl)benzene?
The InChIKey is QQDMSEVCYKLHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25I/c1-2-3-4-5-6-7-10-17-13-15-18(16-14-17)19-11-8-9-12-20(19)21/h8-9,11-16H,2-7,10H2,1H3.
What are the key properties of 1-iodo-2-(4-octylphenyl)benzene?
1-iodo-2-(4-octylphenyl)benzene has a molecular weight of 392.32 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(4-octylphenyl)benzene is sourced from PubChem (CID 87323299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).