methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate

C18H19BrO4 — CID 170321803

IUPACmethyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCOc2cccc(Br)c2C)cc1
InChIInChI=1S/C18H19BrO4/c1-13-16(19)4-3-5-17(13)23-11-10-22-15-8-6-14(7-9-15)12-18(20)21-2/h3-9H,10-12H2,1-2H3
InChIKeyWXYFAALGSXQTPZ-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.93
Rot. Bonds7

About methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate

methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate (PubChem CID 170321803) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate
PubChem CID170321803
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Namemethyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCOc2cccc(Br)c2C)cc1
InChIInChI=1S/C18H19BrO4/c1-13-16(19)4-3-5-17(13)23-11-10-22-15-8-6-14(7-9-15)12-18(20)21-2/h3-9H,10-12H2,1-2H3
InChIKeyWXYFAALGSXQTPZ-UHFFFAOYSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
1-bromo-3-butoxy-2-methylbenzene
CID 148580780
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-(4-methylphenoxy)ethyl 2-phenylacetate
CID 55319310
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
2-[4-[2-(2-iodophenoxy)ethoxy]phenyl]acetic acid
CID 63074837
methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
CID 55400234
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695168
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309
methyl 2-[4-[(2R)-2-aminopropoxy]phenyl]acetate
CID 22867083

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate (CID 170321803) is methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCCOc2cccc(Br)c2C)cc1.
What is the InChIKey of methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate?
The InChIKey is WXYFAALGSXQTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-13-16(19)4-3-5-17(13)23-11-10-22-15-8-6-14(7-9-15)12-18(20)21-2/h3-9H,10-12H2,1-2H3.
What are the key properties of methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate?
methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate has a molecular weight of 379.25 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate is sourced from PubChem (CID 170321803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).