methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate

C14H17BrO3 — CID 83133070

IUPACmethyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate
SMILESCC/C(=C/COc1ccc(Br)c(C)c1)C(=O)OC
InChIInChI=1S/C14H17BrO3/c1-4-11(14(16)17-3)7-8-18-12-5-6-13(15)10(2)9-12/h5-7,9H,4,8H2,1-3H3/b11-7-
InChIKeyAPWWBMYMLXXXJL-XFFZJAGNSA-N
MW313.19 g/mol
LogP3.65
Rot. Bonds5

About methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate

methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate (PubChem CID 83133070) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate
PubChem CID83133070
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate
SMILESCC/C(=C/COc1ccc(Br)c(C)c1)C(=O)OC
InChIInChI=1S/C14H17BrO3/c1-4-11(14(16)17-3)7-8-18-12-5-6-13(15)10(2)9-12/h5-7,9H,4,8H2,1-3H3/b11-7-
InChIKeyAPWWBMYMLXXXJL-XFFZJAGNSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
methyl 2-ethyl-4-[3-(methoxymethyl)phenoxy]but-2-enoate
CID 77101360
methyl (Z)-2-ethyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]but-2-enoate
CID 114939880
methyl 4-(2,6-dimethoxy-4-methylphenoxy)-2-ethylbut-2-enoate
CID 77101024
methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
CID 77101807
methyl (Z)-4-(4-bromo-2-cyanophenoxy)-2-ethylbut-2-enoate
CID 83145906
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
N-[2-(4-bromo-3-methylphenoxy)ethyl]acetamide
CID 163375220
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate (CID 83133070) is methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate is CC/C(=C/COc1ccc(Br)c(C)c1)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate?
The InChIKey is APWWBMYMLXXXJL-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-4-11(14(16)17-3)7-8-18-12-5-6-13(15)10(2)9-12/h5-7,9H,4,8H2,1-3H3/b11-7-.
What are the key properties of methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate?
methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate has a molecular weight of 313.19 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 83133070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).