1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene

C18H21ClO — CID 63429653

IUPAC1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene
SMILESCOCCc1ccc(C(Cl)Cc2cccc(C)c2)cc1
InChIInChI=1S/C18H21ClO/c1-14-4-3-5-16(12-14)13-18(19)17-8-6-15(7-9-17)10-11-20-2/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyLBNSTDMCUMQJKB-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.71
Rot. Bonds6

About 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene

1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene (PubChem CID 63429653) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene
PubChem CID63429653
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene
SMILESCOCCc1ccc(C(Cl)Cc2cccc(C)c2)cc1
InChIInChI=1S/C18H21ClO/c1-14-4-3-5-16(12-14)13-18(19)17-8-6-15(7-9-17)10-11-20-2/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyLBNSTDMCUMQJKB-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chloro-2-phenylethyl)-4-(2-methoxyethyl)benzene
CID 61085744
1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
CID 63543740
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
CID 55200198
4-[1-chloro-2-(3-methylphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284301
1-[1-chloro-2-(3-methylphenyl)ethyl]-3,5-difluorobenzene
CID 63542357
1-chloro-2-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]benzene
CID 63429786
4-[2-chloro-2-(3-methylphenyl)ethyl]-1,2-dimethoxybenzene
CID 63016812
1-(2-bromo-4-methoxybutyl)-3-methylbenzene
CID 63016524
2-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-1,3,5-trimethylbenzene
CID 63429785
2-bromo-6-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 115354481
1-(2-chlorobutyl)-3-methylbenzene
CID 63016853
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661522

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene?
The IUPAC name of 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene (CID 63429653) is 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene?
The canonical SMILES for 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene is COCCc1ccc(C(Cl)Cc2cccc(C)c2)cc1.
What is the InChIKey of 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene?
The InChIKey is LBNSTDMCUMQJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-14-4-3-5-16(12-14)13-18(19)17-8-6-15(7-9-17)10-11-20-2/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene?
1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene has a molecular weight of 288.82 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene is sourced from PubChem (CID 63429653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).