4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate

C14H19BrO3 — CID 75452251

IUPAC4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate
SMILESCOCCCCOC(=O)Cc1ccc(Br)cc1C
InChIInChI=1S/C14H19BrO3/c1-11-9-13(15)6-5-12(11)10-14(16)18-8-4-3-7-17-2/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyYHYWKKLGRARPDD-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.27
Rot. Bonds7

About 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate

4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate (PubChem CID 75452251) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate.

Molecular Properties

Compound Name4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate
PubChem CID75452251
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate
SMILESCOCCCCOC(=O)Cc1ccc(Br)cc1C
InChIInChI=1S/C14H19BrO3/c1-11-9-13(15)6-5-12(11)10-14(16)18-8-4-3-7-17-2/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyYHYWKKLGRARPDD-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2-(2-methylphenyl)acetate
CID 78830183
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
CID 58139329
methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate
CID 79021527
methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
2-(4-bromophenoxy)ethyl 2-(2,4-dimethoxyphenyl)acetate
CID 55368218
3-methoxypropyl 2-[2-(3-methoxypropoxy)phenyl]acetate
CID 58005998
2-(4-bromo-2-methylphenyl)-N-(2-hydroxyethyl)acetamide
CID 110004740
1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
CID 115839496
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
decyl 4-bromo-2-methylbenzoate
CID 150872664

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate?
The IUPAC name of 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate (CID 75452251) is 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate.
What is the SMILES notation for 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate?
The canonical SMILES for 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate is COCCCCOC(=O)Cc1ccc(Br)cc1C.
What is the InChIKey of 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate?
The InChIKey is YHYWKKLGRARPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-11-9-13(15)6-5-12(11)10-14(16)18-8-4-3-7-17-2/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate?
4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate has a molecular weight of 315.21 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 2-(4-bromo-2-methylphenyl)acetate is sourced from PubChem (CID 75452251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).