4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene

C20H21I — CID 70959801

IUPAC4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(I)ccc2C2=CCC(C)CC2)cc1
InChIInChI=1S/C20H21I/c1-14-3-7-16(8-4-14)19-12-11-18(21)13-20(19)17-9-5-15(2)6-10-17/h5-7,9-14H,3-4,8H2,1-2H3
InChIKeyOTIAKZZXGOGZTH-UHFFFAOYSA-N
MW388.29 g/mol
LogP6.47
Rot. Bonds2

About 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene

4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene (PubChem CID 70959801) has the molecular formula C20H21I and a molecular weight of 388.29 g/mol. Its IUPAC name is 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene.

Molecular Properties

Compound Name4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene
PubChem CID70959801
Molecular FormulaC20H21I
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC Name4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene
SMILESCc1ccc(-c2cc(I)ccc2C2=CCC(C)CC2)cc1
InChIInChI=1S/C20H21I/c1-14-3-7-16(8-4-14)19-12-11-18(21)13-20(19)17-9-5-15(2)6-10-17/h5-7,9-14H,3-4,8H2,1-2H3
InChIKeyOTIAKZZXGOGZTH-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene?
The IUPAC name of 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene (CID 70959801) is 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene.
What is the SMILES notation for 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene?
The canonical SMILES for 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene is Cc1ccc(-c2cc(I)ccc2C2=CCC(C)CC2)cc1.
What is the InChIKey of 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene?
The InChIKey is OTIAKZZXGOGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21I/c1-14-3-7-16(8-4-14)19-12-11-18(21)13-20(19)17-9-5-15(2)6-10-17/h5-7,9-14H,3-4,8H2,1-2H3.
What are the key properties of 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene?
4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene has a molecular weight of 388.29 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(4-methylcyclohexen-1-yl)-2-(4-methylphenyl)benzene is sourced from PubChem (CID 70959801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).