1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

C16H15Cl2IO2 — CID 103210753

IUPAC1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2ccc(I)c(Cl)c2)cc1OC
InChIInChI=1S/C16H15Cl2IO2/c1-9-6-14(20-2)15(21-3)8-11(9)16(18)10-4-5-13(19)12(17)7-10/h4-8,16H,1-3H3
InChIKeyTWIXEAGLVHEVRI-UHFFFAOYSA-N
MW437.10 g/mol
LogP5.60
Rot. Bonds4

About 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene

1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 103210753) has the molecular formula C16H15Cl2IO2 and a molecular weight of 437.10 g/mol. Its IUPAC name is 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID103210753
Molecular FormulaC16H15Cl2IO2
Molecular Weight437.10 g/mol
Exact Mass435.95
IUPAC Name1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2ccc(I)c(Cl)c2)cc1OC
InChIInChI=1S/C16H15Cl2IO2/c1-9-6-14(20-2)15(21-3)8-11(9)16(18)10-4-5-13(19)12(17)7-10/h4-8,16H,1-3H3
InChIKeyTWIXEAGLVHEVRI-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.10
LogP ≤ 55.60
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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Related Compounds

1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061
[(3-chloro-4-iodophenyl)-(4-methoxy-2,5-dimethylphenyl)methyl]hydrazine
CID 103217745
2-chloro-4-[chloro-(4-chloro-2-methylphenyl)methyl]-1-methoxybenzene
CID 114028096
4-[bromo-(3-chloro-4-iodophenyl)methyl]-1,2-dimethoxybenzene
CID 103210804
(3-chloro-4-iodophenyl)-(2,4,5-trimethylphenyl)methanol
CID 103216864
(3-chloro-4-iodophenyl)-(3-chloro-4-methoxyphenyl)methanamine
CID 103219970
2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-1-iodobenzene
CID 103210747
2-chloro-4-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1-methylbenzene
CID 113425550
1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 61081551
1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61084472
4-[chloro-(2-iodophenyl)methyl]-1,2-dimethoxybenzene
CID 61082755
1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63434780

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 103210753) is 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Cl)c2ccc(I)c(Cl)c2)cc1OC.
What is the InChIKey of 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is TWIXEAGLVHEVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2IO2/c1-9-6-14(20-2)15(21-3)8-11(9)16(18)10-4-5-13(19)12(17)7-10/h4-8,16H,1-3H3.
What are the key properties of 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 437.10 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 103210753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).