(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid

C14H15BrO4 — CID 118994479

IUPAC(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)CCc1ccc(Br)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H15BrO4/c1-2-19-14(18)8-4-10-3-6-12(15)11(9-10)5-7-13(16)17/h3,5-7,9H,2,4,8H2,1H3,(H,16,17)/b7-5+
InChIKeyYGCUPJPVTSBBGU-FNORWQNLSA-N
MW327.17 g/mol
LogP3.04
Rot. Bonds6

About (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid

(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 118994479) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID118994479
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)CCc1ccc(Br)c(/C=C/C(=O)O)c1
InChIInChI=1S/C14H15BrO4/c1-2-19-14(18)8-4-10-3-6-12(15)11(9-10)5-7-13(16)17/h3,5-7,9H,2,4,8H2,1H3,(H,16,17)/b7-5+
InChIKeyYGCUPJPVTSBBGU-FNORWQNLSA-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-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591
(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625125
(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134628684
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
CID 134632659
3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
CID 134628608
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
CID 134632657
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid (CID 118994479) is (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid is CCOC(=O)CCc1ccc(Br)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is YGCUPJPVTSBBGU-FNORWQNLSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-2-19-14(18)8-4-10-3-6-12(15)11(9-10)5-7-13(16)17/h3,5-7,9H,2,4,8H2,1H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[2-bromo-5-(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-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118994479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).