(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate

C19H21BrO3 — CID 23011775

IUPAC(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
SMILESCc1cc(Br)ccc1OC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C19H21BrO3/c1-13(2)10-11-22-17-7-4-15(5-8-17)19(21)23-18-9-6-16(20)12-14(18)3/h4-9,12-13H,10-11H2,1-3H3
InChIKeyYCKXOIHFBHYSPY-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.40
Rot. Bonds6

About (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate

(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate (PubChem CID 23011775) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
PubChem CID23011775
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
SMILESCc1cc(Br)ccc1OC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C19H21BrO3/c1-13(2)10-11-22-17-7-4-15(5-8-17)19(21)23-18-9-6-16(20)12-14(18)3/h4-9,12-13H,10-11H2,1-3H3
InChIKeyYCKXOIHFBHYSPY-UHFFFAOYSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119
(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011778
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17339930
[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
CID 142724738
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate?
The IUPAC name of (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate (CID 23011775) is (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate.
What is the SMILES notation for (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate?
The canonical SMILES for (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate is Cc1cc(Br)ccc1OC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate?
The InChIKey is YCKXOIHFBHYSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-13(2)10-11-22-17-7-4-15(5-8-17)19(21)23-18-9-6-16(20)12-14(18)3/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate?
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate has a molecular weight of 377.28 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 23011775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).