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

C12H11BrO3 — CID 134629363

IUPAC(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid
SMILESO=CCCc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C12H11BrO3/c13-11-5-3-9(2-1-7-14)10(8-11)4-6-12(15)16/h3-8H,1-2H2,(H,15,16)/b6-4+
InChIKeyOQZXINDMLKFUND-GQCTYLIASA-N
MW283.12 g/mol
LogP2.68
Rot. Bonds5

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

(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 134629363) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID134629363
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid
SMILESO=CCCc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C12H11BrO3/c13-11-5-3-9(2-1-7-14)10(8-11)4-6-12(15)16/h3-8H,1-2H2,(H,15,16)/b6-4+
InChIKeyOQZXINDMLKFUND-GQCTYLIASA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid
CID 134629328
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 76975003
(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134628484
3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
CID 77020753
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
CID 118839664
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid (CID 134629363) is (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid is O=CCCc1ccc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is OQZXINDMLKFUND-GQCTYLIASA-N. The full InChI is InChI=1S/C12H11BrO3/c13-11-5-3-9(2-1-7-14)10(8-11)4-6-12(15)16/h3-8H,1-2H2,(H,15,16)/b6-4+.
What are the key properties of (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 283.12 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134629363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).