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

C16H16BrClO — CID 81324561

IUPAC1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
SMILESCCOc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C16H16BrClO/c1-3-19-15-6-4-12(5-7-15)16(17)13-8-11(2)9-14(18)10-13/h4-10,16H,3H2,1-2H3
InChIKeyAHERVAHGBZBHDV-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.53
Rot. Bonds4

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

1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene (PubChem CID 81324561) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
PubChem CID81324561
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
SMILESCCOc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C16H16BrClO/c1-3-19-15-6-4-12(5-7-15)16(17)13-8-11(2)9-14(18)10-13/h4-10,16H,3H2,1-2H3
InChIKeyAHERVAHGBZBHDV-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.53
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]-3,5-dichlorobenzene
CID 55199898
1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324402
1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene
CID 81324401
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
CID 81324802
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
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
3-[bromo-(4-ethoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442220
4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63437396
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
2-[bromo-(4-ethoxyphenyl)methyl]-5-chlorofuran
CID 106689052

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene?
The IUPAC name of 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene (CID 81324561) is 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene is CCOc1ccc(C(Br)c2cc(C)cc(Cl)c2)cc1.
What is the InChIKey of 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene?
The InChIKey is AHERVAHGBZBHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-3-19-15-6-4-12(5-7-15)16(17)13-8-11(2)9-14(18)10-13/h4-10,16H,3H2,1-2H3.
What are the key properties of 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene?
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene has a molecular weight of 339.66 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene is sourced from PubChem (CID 81324561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).