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

C18H21ClO2 — CID 63435134

IUPAC1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2cccc(C)c2C)cc1OC
InChIInChI=1S/C18H21ClO2/c1-11-7-6-8-14(13(11)3)18(19)15-10-17(21-5)16(20-4)9-12(15)2/h6-10,18H,1-5H3
InChIKeyZWVABDLNQXGDMD-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.96
Rot. Bonds4

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

1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 63435134) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID63435134
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2cccc(C)c2C)cc1OC
InChIInChI=1S/C18H21ClO2/c1-11-7-6-8-14(13(11)3)18(19)15-10-17(21-5)16(20-4)9-12(15)2/h6-10,18H,1-5H3
InChIKeyZWVABDLNQXGDMD-UHFFFAOYSA-N
XLogP4.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61084472
1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396266
1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481475
1-bromo-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481122
1-[chloro-(3-chloro-2-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 107099241
1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63434780
2-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]-5-methylthiophene
CID 61084080
(3-chloro-2-methylphenyl)-(4,5-dimethoxy-2-methylphenyl)methanol
CID 107098838
(2-bromo-4,5-dimethoxyphenyl)-(2,3-dimethylphenyl)methanol
CID 61087207
2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964575
1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435216

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 63435134) is 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Cl)c2cccc(C)c2C)cc1OC.
What is the InChIKey of 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is ZWVABDLNQXGDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-11-7-6-8-14(13(11)3)18(19)15-10-17(21-5)16(20-4)9-12(15)2/h6-10,18H,1-5H3.
What are the key properties of 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 304.82 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63435134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).