1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene

C21H27IO2 — CID 19088027

IUPAC1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(OC)c(C(CCCI)c2ccccc2)c1C
InChIInChI=1S/C21H27IO2/c1-14-15(2)21(24-5)19(16(3)20(14)23-4)18(12-9-13-22)17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-13H2,1-5H3
InChIKeyKXUBJGMYNQRMRZ-UHFFFAOYSA-N
MW438.35 g/mol
LogP5.98
Rot. Bonds7

About 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene

1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene (PubChem CID 19088027) has the molecular formula C21H27IO2 and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene.

Molecular Properties

Compound Name1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
PubChem CID19088027
Molecular FormulaC21H27IO2
Molecular Weight438.35 g/mol
Exact Mass438.11
IUPAC Name1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(OC)c(C(CCCI)c2ccccc2)c1C
InChIInChI=1S/C21H27IO2/c1-14-15(2)21(24-5)19(16(3)20(14)23-4)18(12-9-13-22)17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-13H2,1-5H3
InChIKeyKXUBJGMYNQRMRZ-UHFFFAOYSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The IUPAC name of 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene (CID 19088027) is 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene.
What is the SMILES notation for 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The canonical SMILES for 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene is COc1c(C)c(C)c(OC)c(C(CCCI)c2ccccc2)c1C.
What is the InChIKey of 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The InChIKey is KXUBJGMYNQRMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IO2/c1-14-15(2)21(24-5)19(16(3)20(14)23-4)18(12-9-13-22)17-10-7-6-8-11-17/h6-8,10-11,18H,9,12-13H2,1-5H3.
What are the key properties of 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene has a molecular weight of 438.35 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-1-phenylbutyl)-2,5-dimethoxy-3,4,6-trimethylbenzene is sourced from PubChem (CID 19088027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).