1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

C16H15Cl3O2 — CID 4115

IUPAC1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
SMILESCOc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
InChIKeyIAKOZHOLGAGEJT-UHFFFAOYSA-N
MW345.65 g/mol
LogP5.21
Rot. Bonds4

About 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene (PubChem CID 4115) has the molecular formula C16H15Cl3O2 and a molecular weight of 345.65 g/mol. Its IUPAC name is 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
PubChem CID4115
Molecular FormulaC16H15Cl3O2
Molecular Weight345.65 g/mol
Exact Mass344.01
IUPAC Name1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
SMILESCOc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
InChIKeyIAKOZHOLGAGEJT-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.65
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene?
The IUPAC name of 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene (CID 4115) is 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene?
The canonical SMILES for 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene is COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene?
The InChIKey is IAKOZHOLGAGEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3.
What are the key properties of 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene?
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene has a molecular weight of 345.65 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene is sourced from PubChem (CID 4115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).