1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene

C29H34ClI — CID 20677144

IUPAC1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene
SMILESCC(CC(CC(c1ccc(CCl)cc1)C(C)(C)C)c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C29H34ClI/c1-21(23-14-16-27(31)17-15-23)18-26(24-8-6-5-7-9-24)19-28(29(2,3)4)25-12-10-22(20-30)11-13-25/h5-17,21,26,28H,18-20H2,1-4H3
InChIKeyMDERGZUGNZNNHV-UHFFFAOYSA-N
MW544.95 g/mol
LogP9.53
Rot. Bonds8

About 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene

1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene (PubChem CID 20677144) has the molecular formula C29H34ClI and a molecular weight of 544.95 g/mol. Its IUPAC name is 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene
PubChem CID20677144
Molecular FormulaC29H34ClI
Molecular Weight544.95 g/mol
Exact Mass544.14
IUPAC Name1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene
SMILESCC(CC(CC(c1ccc(CCl)cc1)C(C)(C)C)c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C29H34ClI/c1-21(23-14-16-27(31)17-15-23)18-26(24-8-6-5-7-9-24)19-28(29(2,3)4)25-12-10-22(20-30)11-13-25/h5-17,21,26,28H,18-20H2,1-4H3
InChIKeyMDERGZUGNZNNHV-UHFFFAOYSA-N
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene?
The IUPAC name of 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene (CID 20677144) is 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene.
What is the SMILES notation for 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene?
The canonical SMILES for 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene is CC(CC(CC(c1ccc(CCl)cc1)C(C)(C)C)c1ccccc1)c1ccc(I)cc1.
What is the InChIKey of 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene?
The InChIKey is MDERGZUGNZNNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClI/c1-21(23-14-16-27(31)17-15-23)18-26(24-8-6-5-7-9-24)19-28(29(2,3)4)25-12-10-22(20-30)11-13-25/h5-17,21,26,28H,18-20H2,1-4H3.
What are the key properties of 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene?
1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene has a molecular weight of 544.95 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-[7-(4-iodophenyl)-2,2-dimethyl-5-phenyloctan-3-yl]benzene is sourced from PubChem (CID 20677144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).