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

C18H20BrClO — CID 115369813

IUPAC4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
SMILESCOc1cc(Br)ccc1C(Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20BrClO/c1-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(19)11-16(15)21-4/h5-11,17H,1-4H3
InChIKeyTWMXVOBTLJNZCN-UHFFFAOYSA-N
MW367.71 g/mol
LogP6.08
Rot. Bonds3

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

4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene (PubChem CID 115369813) has the molecular formula C18H20BrClO and a molecular weight of 367.71 g/mol. Its IUPAC name is 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
PubChem CID115369813
Molecular FormulaC18H20BrClO
Molecular Weight367.71 g/mol
Exact Mass366.04
IUPAC Name4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
SMILESCOc1cc(Br)ccc1C(Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20BrClO/c1-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(19)11-16(15)21-4/h5-11,17H,1-4H3
InChIKeyTWMXVOBTLJNZCN-UHFFFAOYSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 56.08
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

4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
CID 65307334
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 105057222
2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene
CID 115369931
5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1H-indene
CID 115369816
1-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
1-[(4-bromophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63432950
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4-methoxybenzene
CID 63434462
4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-methoxybenzene
CID 113296148

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene?
The IUPAC name of 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene (CID 115369813) is 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene.
What is the SMILES notation for 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene?
The canonical SMILES for 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene is COc1cc(Br)ccc1C(Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene?
The InChIKey is TWMXVOBTLJNZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClO/c1-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(19)11-16(15)21-4/h5-11,17H,1-4H3.
What are the key properties of 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene?
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene has a molecular weight of 367.71 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene is sourced from PubChem (CID 115369813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).