1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene

C15H14BrClO — CID 81324402

IUPAC1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
SMILESCOc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C15H14BrClO/c1-10-7-12(9-13(17)8-10)15(16)11-3-5-14(18-2)6-4-11/h3-9,15H,1-2H3
InChIKeyBWDQPBTXJUWKGR-UHFFFAOYSA-N
MW325.63 g/mol
LogP5.14
Rot. Bonds3

About 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene

1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene (PubChem CID 81324402) has the molecular formula C15H14BrClO and a molecular weight of 325.63 g/mol. Its IUPAC name is 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
PubChem CID81324402
Molecular FormulaC15H14BrClO
Molecular Weight325.63 g/mol
Exact Mass323.99
IUPAC Name1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
SMILESCOc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C15H14BrClO/c1-10-7-12(9-13(17)8-10)15(16)11-3-5-14(18-2)6-4-11/h3-9,15H,1-2H3
InChIKeyBWDQPBTXJUWKGR-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.63
LogP ≤ 55.14
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-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 81324228
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 81324965
1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene
CID 81324401
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
CID 81324802
1-[bromo(phenyl)methyl]-3-methoxy-5-methylbenzene
CID 58027393
1-[bromo-(3,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438831
1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81324400
5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 81324231
1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene
CID 63436956

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene?
The IUPAC name of 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene (CID 81324402) is 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene is COc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1.
What is the InChIKey of 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene?
The InChIKey is BWDQPBTXJUWKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO/c1-10-7-12(9-13(17)8-10)15(16)11-3-5-14(18-2)6-4-11/h3-9,15H,1-2H3.
What are the key properties of 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene?
1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene has a molecular weight of 325.63 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene is sourced from PubChem (CID 81324402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).