1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene

C16H17ClO — CID 82121549

IUPAC1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene
SMILESCc1cccc(-c2ccc(OCCCl)cc2)c1C
InChIInChI=1S/C16H17ClO/c1-12-4-3-5-16(13(12)2)14-6-8-15(9-7-14)18-11-10-17/h3-9H,10-11H2,1-2H3
InChIKeyZRVWXXOBHHCFIF-UHFFFAOYSA-N
MW260.76 g/mol
LogP4.59
Rot. Bonds4

About 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene

1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene (PubChem CID 82121549) has the molecular formula C16H17ClO and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene
PubChem CID82121549
Molecular FormulaC16H17ClO
Molecular Weight260.76 g/mol
Exact Mass260.10
IUPAC Name1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene
SMILESCc1cccc(-c2ccc(OCCCl)cc2)c1C
InChIInChI=1S/C16H17ClO/c1-12-4-3-5-16(13(12)2)14-6-8-15(9-7-14)18-11-10-17/h3-9H,10-11H2,1-2H3
InChIKeyZRVWXXOBHHCFIF-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene?
The IUPAC name of 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene (CID 82121549) is 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene is Cc1cccc(-c2ccc(OCCCl)cc2)c1C.
What is the InChIKey of 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene?
The InChIKey is ZRVWXXOBHHCFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO/c1-12-4-3-5-16(13(12)2)14-6-8-15(9-7-14)18-11-10-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene?
1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene has a molecular weight of 260.76 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene is sourced from PubChem (CID 82121549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).