(4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate

C17H17BrO3 — CID 675771

IUPAC(4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate
SMILESCCc1ccc(OC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H17BrO3/c1-3-13-4-6-14(7-5-13)21-17(19)11-20-15-8-9-16(18)12(2)10-15/h4-10H,3,11H2,1-2H3
InChIKeyVNOVJHSSHGBDNQ-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.30
Rot. Bonds5

About (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate

(4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate (PubChem CID 675771) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate
PubChem CID675771
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate
SMILESCCc1ccc(OC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C17H17BrO3/c1-3-13-4-6-14(7-5-13)21-17(19)11-20-15-8-9-16(18)12(2)10-15/h4-10H,3,11H2,1-2H3
InChIKeyVNOVJHSSHGBDNQ-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.30
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

3,4-Dimethylphenyl 2-(4-methylphenoxy)acetate
CID 723797
4-Allyl-2-methoxyphenyl 2-phenoxyacetate
CID 137496757
5-Benzyloxy-2-bromotoluene
CID 2756639
p-Tolyloxy-acetic acid 4-isopropyl-phenyl ester
CID 723907
3-Methylphenyl (4-methylphenoxy)acetate
CID 729950
2,3-Dimethylphenyl (4-methylphenoxy)acetate
CID 886371
2-(4-Bromo-3,5-dimethylphenoxy)acetic acid
CID 12957625
Methyl 2-(3-(bromomethyl)phenoxy)acetate
CID 17794125
1-bromo-2-[(E)-2-methoxyethenyl]-4-phenylmethoxybenzene
CID 172463253
N'-{[(4-bromo-3-methylphenoxy)acetyl]oxy}-2-(4-methoxyphenyl)ethanimidamide
CID 5348086
4-Methylphenyl (4-methylphenoxy)acetate
CID 730077
2-(1-Bromonaphthalen-2-yl)oxyacetate
CID 3563014

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate?
The IUPAC name of (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate (CID 675771) is (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate.
What is the SMILES notation for (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate?
The canonical SMILES for (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate is CCc1ccc(OC(=O)COc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate?
The InChIKey is VNOVJHSSHGBDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-3-13-4-6-14(7-5-13)21-17(19)11-20-15-8-9-16(18)12(2)10-15/h4-10H,3,11H2,1-2H3.
What are the key properties of (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate?
(4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate has a molecular weight of 349.22 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 2-(4-bromo-3-methylphenoxy)acetate is sourced from PubChem (CID 675771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).