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

C13H13BrO4 — CID 134625126

IUPAC(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)CCc1c(Br)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H13BrO4/c1-18-13(17)8-6-10-9(5-7-12(15)16)3-2-4-11(10)14/h2-5,7H,6,8H2,1H3,(H,15,16)/b7-5+
InChIKeyYGYUWAWPJIUPMB-FNORWQNLSA-N
MW313.15 g/mol
LogP2.65
Rot. Bonds5

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

(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 134625126) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is (E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID134625126
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)CCc1c(Br)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H13BrO4/c1-18-13(17)8-6-10-9(5-7-12(15)16)3-2-4-11(10)14/h2-5,7H,6,8H2,1H3,(H,15,16)/b7-5+
InChIKeyYGYUWAWPJIUPMB-FNORWQNLSA-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-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625125
(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid
CID 134625122
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591
2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656123
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134628684
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 112614264
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
CID 153427172
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid (CID 134625126) is (E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid is COC(=O)CCc1c(Br)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is YGYUWAWPJIUPMB-FNORWQNLSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-18-13(17)8-6-10-9(5-7-12(15)16)3-2-4-11(10)14/h2-5,7H,6,8H2,1H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-2-(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-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134625126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).