(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride

C13H7BrCl2O2 — CID 28694182

IUPAC(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(-c2ccc(Cl)cc2Br)o1
InChIInChI=1S/C13H7BrCl2O2/c14-11-7-8(15)1-4-10(11)12-5-2-9(18-12)3-6-13(16)17/h1-7H/b6-3+
InChIKeyAVDIAJDVOYRFDR-ZZXKWVIFSA-N
MW346.01 g/mol
LogP5.14
Rot. Bonds3

About (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride

(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride (PubChem CID 28694182) has the molecular formula C13H7BrCl2O2 and a molecular weight of 346.01 g/mol. Its IUPAC name is (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride
PubChem CID28694182
Molecular FormulaC13H7BrCl2O2
Molecular Weight346.01 g/mol
Exact Mass343.90
IUPAC Name(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(-c2ccc(Cl)cc2Br)o1
InChIInChI=1S/C13H7BrCl2O2/c14-11-7-8(15)1-4-10(11)12-5-2-9(18-12)3-6-13(16)17/h1-7H/b6-3+
InChIKeyAVDIAJDVOYRFDR-ZZXKWVIFSA-N
XLogP5.14
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.01
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
(E)-3-[5-(2,4-dibromophenyl)furan-2-yl]-N-hydroxyprop-2-enamide
CID 91678298
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
5-(2-bromo-4-chlorophenyl)-N-hydroxyfuran-2-carboxamide
CID 91678246
(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 17274084
2-(2-bromo-4-chlorophenyl)-5-methylfuran
CID 54858979
(E)-N-carbamothioyl-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide
CID 132591109
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5342442
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 91679270
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
3-[5-(4-bromo-2-fluorophenyl)furan-2-yl]prop-2-enamide
CID 53395708

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride (CID 28694182) is (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(-c2ccc(Cl)cc2Br)o1.
What is the InChIKey of (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride?
The InChIKey is AVDIAJDVOYRFDR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H7BrCl2O2/c14-11-7-8(15)1-4-10(11)12-5-2-9(18-12)3-6-13(16)17/h1-7H/b6-3+.
What are the key properties of (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride?
(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride has a molecular weight of 346.01 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride is sourced from PubChem (CID 28694182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).