4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene

C16H17ClO — CID 63427206

IUPAC4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene
SMILESCOc1ccc(C(Cl)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C16H17ClO/c1-11-4-5-14(10-12(11)2)16(17)13-6-8-15(18-3)9-7-13/h4-10,16H,1-3H3
InChIKeyXRGXJVZVHRLIEB-UHFFFAOYSA-N
MW260.76 g/mol
LogP4.64
Rot. Bonds3

About 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene

4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene (PubChem CID 63427206) has the molecular formula C16H17ClO and a molecular weight of 260.76 g/mol. Its IUPAC name is 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene
PubChem CID63427206
Molecular FormulaC16H17ClO
Molecular Weight260.76 g/mol
Exact Mass260.10
IUPAC Name4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene
SMILESCOc1ccc(C(Cl)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C16H17ClO/c1-11-4-5-14(10-12(11)2)16(17)13-6-8-15(18-3)9-7-13/h4-10,16H,1-3H3
InChIKeyXRGXJVZVHRLIEB-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[chloro-(4-iodophenyl)methyl]-1,2-dimethylbenzene
CID 63427367
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
1-chloro-3-[chloro-(4-methoxyphenyl)methyl]benzene
CID 61081166
1-[chloro-(3,4-dimethylphenyl)methyl]-3,5-dimethylbenzene
CID 63430827
1-[chloro-(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzene
CID 61085205
5-[chloro-(4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 55158103
1-bromo-5-[chloro-(4-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432015
4-chloro-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427370
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785
1-[chloro-(3,4-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429571
2-[(3-bromophenyl)-chloromethyl]-6-methoxynaphthalene
CID 63443947

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene (CID 63427206) is 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene is COc1ccc(C(Cl)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene?
The InChIKey is XRGXJVZVHRLIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO/c1-11-4-5-14(10-12(11)2)16(17)13-6-8-15(18-3)9-7-13/h4-10,16H,1-3H3.
What are the key properties of 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene?
4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene has a molecular weight of 260.76 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene is sourced from PubChem (CID 63427206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).