methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate

C14H17BrO3 — CID 116843289

IUPACmethyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate
SMILESC=C(C(=O)OC)c1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C14H17BrO3/c1-7-8(2)13(17-5)11(9(3)12(7)15)10(4)14(16)18-6/h4H2,1-3,5-6H3
InChIKeySDMVFMCEJWPKEZ-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.57
Rot. Bonds3

About methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate

methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate (PubChem CID 116843289) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate
PubChem CID116843289
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate
SMILESC=C(C(=O)OC)c1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C14H17BrO3/c1-7-8(2)13(17-5)11(9(3)12(7)15)10(4)14(16)18-6/h4H2,1-3,5-6H3
InChIKeySDMVFMCEJWPKEZ-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.57
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

5-bromo-2-methoxy-N,3,4,6-tetramethylbenzamide
CID 116827649
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone
CID 116829936
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)prop-2-enoate
CID 116843292
N-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)carbamoyl chloride
CID 115194439
N'-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)oxamide
CID 115191621
methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate
CID 174680844
(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-methylcarbamic acid
CID 115170804
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylacetohydrazide
CID 116847529
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
3-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanehydrazide
CID 116848856
5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
CID 115236291
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate?
The IUPAC name of methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate (CID 116843289) is methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate is C=C(C(=O)OC)c1c(C)c(Br)c(C)c(C)c1OC.
What is the InChIKey of methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate?
The InChIKey is SDMVFMCEJWPKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-7-8(2)13(17-5)11(9(3)12(7)15)10(4)14(16)18-6/h4H2,1-3,5-6H3.
What are the key properties of methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate?
methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate has a molecular weight of 313.19 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate is sourced from PubChem (CID 116843289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).