2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene

C15H14ClIO — CID 63435254

IUPAC2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Cl)c1cccc(I)c1
InChIInChI=1S/C15H14ClIO/c1-10-6-7-14(18-2)13(8-10)15(16)11-4-3-5-12(17)9-11/h3-9,15H,1-2H3
InChIKeyNKDPNGHRQBAINS-UHFFFAOYSA-N
MW372.63 g/mol
LogP4.94
Rot. Bonds3

About 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene

2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene (PubChem CID 63435254) has the molecular formula C15H14ClIO and a molecular weight of 372.63 g/mol. Its IUPAC name is 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene
PubChem CID63435254
Molecular FormulaC15H14ClIO
Molecular Weight372.63 g/mol
Exact Mass371.98
IUPAC Name2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Cl)c1cccc(I)c1
InChIInChI=1S/C15H14ClIO/c1-10-6-7-14(18-2)13(8-10)15(16)11-4-3-5-12(17)9-11/h3-9,15H,1-2H3
InChIKeyNKDPNGHRQBAINS-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1,4-dimethylbenzene
CID 63434490
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 79217079
1-chloro-2-[chloro-(3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432995
4-[chloro-(3-methylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 63434579
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
(2-ethoxy-5-methylphenyl)-(3-iodophenyl)methanamine
CID 55056840
2-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
CID 62504750
1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 61081551
2-[chloro-(4-iodophenyl)methyl]-1,4-dimethoxybenzene
CID 63429406
4-[chloro-(2-iodophenyl)methyl]-1,2-dimethoxybenzene
CID 61082755
1-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-4-methylbenzene
CID 81112019
4-bromo-2-[chloro-(3-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427198

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene (CID 63435254) is 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1C(Cl)c1cccc(I)c1.
What is the InChIKey of 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene?
The InChIKey is NKDPNGHRQBAINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIO/c1-10-6-7-14(18-2)13(8-10)15(16)11-4-3-5-12(17)9-11/h3-9,15H,1-2H3.
What are the key properties of 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene?
2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene has a molecular weight of 372.63 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 63435254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).