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

C12H10Br2O3 — CID 134629328

IUPAC(E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1C(=O)CCBr
InChIInChI=1S/C12H10Br2O3/c13-6-5-11(15)10-3-2-9(14)7-8(10)1-4-12(16)17/h1-4,7H,5-6H2,(H,16,17)/b4-1+
InChIKeyFRDYZXBKQPFSJI-DAFODLJHSA-N
MW362.02 g/mol
LogP3.51
Rot. Bonds5

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

(E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid (PubChem CID 134629328) has the molecular formula C12H10Br2O3 and a molecular weight of 362.02 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid
PubChem CID134629328
Molecular FormulaC12H10Br2O3
Molecular Weight362.02 g/mol
Exact Mass359.90
IUPAC Name(E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1C(=O)CCBr
InChIInChI=1S/C12H10Br2O3/c13-6-5-11(15)10-3-2-9(14)7-8(10)1-4-12(16)17/h1-4,7H,5-6H2,(H,16,17)/b4-1+
InChIKeyFRDYZXBKQPFSJI-DAFODLJHSA-N
XLogP3.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.02
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid
CID 118808172
(E)-3-[4-bromo-3-(3-bromopropanoyl)phenyl]prop-2-enoic acid
CID 118832981
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
3-bromo-1-[4-bromo-2-(difluoromethyl)phenyl]propan-1-one
CID 134623103
(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134629363
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
3-(2-carbamoyl-5-fluorophenyl)prop-2-enoic acid
CID 169460732
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
CID 118839664

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid (CID 134629328) is (E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)ccc1C(=O)CCBr.
What is the InChIKey of (E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid?
The InChIKey is FRDYZXBKQPFSJI-DAFODLJHSA-N. The full InChI is InChI=1S/C12H10Br2O3/c13-6-5-11(15)10-3-2-9(14)7-8(10)1-4-12(16)17/h1-4,7H,5-6H2,(H,16,17)/b4-1+.
What are the key properties of (E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-(3-bromopropanoyl)phenyl]prop-2-enoic acid has a molecular weight of 362.02 g/mol, XLogP of 3.51, 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-bromopropanoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134629328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).