(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid

C14H15BrO4 — CID 134625125

IUPAC(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)CCc1c(Br)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H15BrO4/c1-2-19-14(18)9-7-11-10(6-8-13(16)17)4-3-5-12(11)15/h3-6,8H,2,7,9H2,1H3,(H,16,17)/b8-6+
InChIKeyYDKNKERQXAFYLO-SOFGYWHQSA-N
MW327.17 g/mol
LogP3.04
Rot. Bonds6

About (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid

(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 134625125) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID134625125
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)CCc1c(Br)cccc1/C=C/C(=O)O
InChIInChI=1S/C14H15BrO4/c1-2-19-14(18)9-7-11-10(6-8-13(16)17)4-3-5-12(11)15/h3-6,8H,2,7,9H2,1H3,(H,16,17)/b8-6+
InChIKeyYDKNKERQXAFYLO-SOFGYWHQSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625126
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid
CID 134625122
(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 134640761
methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
CID 134648175
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 67316463
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid (CID 134625125) is (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid is CCOC(=O)CCc1c(Br)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is YDKNKERQXAFYLO-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-2-19-14(18)9-7-11-10(6-8-13(16)17)4-3-5-12(11)15/h3-6,8H,2,7,9H2,1H3,(H,16,17)/b8-6+.
What are the key properties of (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 327.17 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134625125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).