3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid

C14H15BrO4 — CID 170837136

IUPAC3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1ccc(C=CC(=O)O)c(C(Br)C(C)=O)c1
InChIInChI=1S/C14H15BrO4/c1-3-19-11-6-4-10(5-7-13(17)18)12(8-11)14(15)9(2)16/h4-8,14H,3H2,1-2H3,(H,17,18)
InChIKeyIFNYAZVGIQGDPV-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.21
Rot. Bonds6

About 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid

3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid (PubChem CID 170837136) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
PubChem CID170837136
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1ccc(C=CC(=O)O)c(C(Br)C(C)=O)c1
InChIInChI=1S/C14H15BrO4/c1-3-19-11-6-4-10(5-7-13(17)18)12(8-11)14(15)9(2)16/h4-8,14H,3H2,1-2H3,(H,17,18)
InChIKeyIFNYAZVGIQGDPV-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid
CID 170837160
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
1-bromo-1-(4-ethoxy-2-iodophenyl)propan-2-one
CID 131480490
(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid
CID 66768936
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
2-(1-bromoethyl)-4-ethoxybenzoic acid
CID 175301760
(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 60923213
(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid
CID 82928340
(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid (CID 170837136) is 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid is CCOc1ccc(C=CC(=O)O)c(C(Br)C(C)=O)c1.
What is the InChIKey of 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is IFNYAZVGIQGDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-3-19-11-6-4-10(5-7-13(17)18)12(8-11)14(15)9(2)16/h4-8,14H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid?
3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 327.17 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 170837136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).