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

C13H13BrO4 — CID 119015591

IUPAC(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)CCc1ccc(Br)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13BrO4/c1-18-13(17)7-3-9-2-5-11(14)10(8-9)4-6-12(15)16/h2,4-6,8H,3,7H2,1H3,(H,15,16)/b6-4+
InChIKeyGXAIXONBPFGJKF-GQCTYLIASA-N
MW313.15 g/mol
LogP2.65
Rot. Bonds5

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

(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 119015591) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID119015591
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)CCc1ccc(Br)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13BrO4/c1-18-13(17)7-3-9-2-5-11(14)10(8-9)4-6-12(15)16/h2,4-6,8H,3,7H2,1H3,(H,15,16)/b6-4+
InChIKeyGXAIXONBPFGJKF-GQCTYLIASA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.65
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-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134628684
(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625126
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
CID 134628608
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate
CID 134634520
methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
CID 131612405
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid (CID 119015591) is (E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid is COC(=O)CCc1ccc(Br)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is GXAIXONBPFGJKF-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13BrO4/c1-18-13(17)7-3-9-2-5-11(14)10(8-9)4-6-12(15)16/h2,4-6,8H,3,7H2,1H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 313.15 g/mol, XLogP of 2.65, 5 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-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 119015591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).