4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene

C18H20Cl2O — CID 63430663

IUPAC4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1C(Cl)c1ccc(CC(C)C)cc1
InChIInChI=1S/C18H20Cl2O/c1-12(2)10-13-4-6-14(7-5-13)18(20)16-9-8-15(19)11-17(16)21-3/h4-9,11-12,18H,10H2,1-3H3
InChIKeyZPLNIILXBNLEHQ-UHFFFAOYSA-N
MW323.26 g/mol
LogP5.88
Rot. Bonds5

About 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene

4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene (PubChem CID 63430663) has the molecular formula C18H20Cl2O and a molecular weight of 323.26 g/mol. Its IUPAC name is 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene.

Molecular Properties

Compound Name4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene
PubChem CID63430663
Molecular FormulaC18H20Cl2O
Molecular Weight323.26 g/mol
Exact Mass322.09
IUPAC Name4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1C(Cl)c1ccc(CC(C)C)cc1
InChIInChI=1S/C18H20Cl2O/c1-12(2)10-13-4-6-14(7-5-13)18(20)16-9-8-15(19)11-17(16)21-3/h4-9,11-12,18H,10H2,1-3H3
InChIKeyZPLNIILXBNLEHQ-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.26
LogP ≤ 55.88
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

2,4-dichloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
CID 63430749
1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
CID 63431471
4-chloro-1-[chloro-(4-propan-2-yloxyphenyl)methyl]-2-methoxybenzene
CID 63432686
1-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-2-methoxybenzene
CID 63520054
6-[chloro-(4-chloro-2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63430805
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
CID 63430575
1-(4-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 167530953
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728
4-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1-fluorobenzene
CID 63430619
1-(4-chloro-2-methoxyphenyl)-2-phenylethanol
CID 63017540
(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 115369706

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene?
The IUPAC name of 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene (CID 63430663) is 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene.
What is the SMILES notation for 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene?
The canonical SMILES for 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene is COc1cc(Cl)ccc1C(Cl)c1ccc(CC(C)C)cc1.
What is the InChIKey of 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene?
The InChIKey is ZPLNIILXBNLEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O/c1-12(2)10-13-4-6-14(7-5-13)18(20)16-9-8-15(19)11-17(16)21-3/h4-9,11-12,18H,10H2,1-3H3.
What are the key properties of 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene?
4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene has a molecular weight of 323.26 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene is sourced from PubChem (CID 63430663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).