1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene

C18H20Cl2O — CID 63434462

IUPAC1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Cl)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIInChI=1S/C18H20Cl2O/c1-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(21-4)11-16(15)19/h5-11,17H,1-4H3
InChIKeyOSMVOZFIGPKTBK-UHFFFAOYSA-N
MW323.26 g/mol
LogP5.97
Rot. Bonds3

About 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene

1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene (PubChem CID 63434462) has the molecular formula C18H20Cl2O and a molecular weight of 323.26 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene
PubChem CID63434462
Molecular FormulaC18H20Cl2O
Molecular Weight323.26 g/mol
Exact Mass322.09
IUPAC Name1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Cl)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIInChI=1S/C18H20Cl2O/c1-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(21-4)11-16(15)19/h5-11,17H,1-4H3
InChIKeyOSMVOZFIGPKTBK-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.26
LogP ≤ 55.97
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-chloro-1-[chloro-(4-chlorophenyl)methyl]-4-methoxybenzene
CID 63434290
2-chloro-1-[chloro-(3,4-difluorophenyl)methyl]-4-methoxybenzene
CID 63434674
2-chloro-1-[chloro-(4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63429186
2-chloro-1-[chloro-(3-chlorophenyl)methyl]-4-methoxybenzene
CID 63434425
5-[chloro-(2-chloro-4-methoxyphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 63743696
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
2-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 116863695
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 63429016

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene?
The IUPAC name of 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene (CID 63434462) is 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene.
What is the SMILES notation for 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene?
The canonical SMILES for 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene is COc1ccc(C(Cl)c2ccc(C(C)(C)C)cc2)c(Cl)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene?
The InChIKey is OSMVOZFIGPKTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O/c1-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(21-4)11-16(15)19/h5-11,17H,1-4H3.
What are the key properties of 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene?
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene has a molecular weight of 323.26 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene is sourced from PubChem (CID 63434462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).