(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid

C13H8BrClO3 — CID 17274084

IUPAC(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(Br)cc2Cl)o1
InChIInChI=1S/C13H8BrClO3/c14-8-1-4-10(11(15)7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
InChIKeyFHESYNCDSOLDNQ-ZZXKWVIFSA-N
MW327.56 g/mol
LogP4.46
Rot. Bonds3

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

(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 17274084) has the molecular formula C13H8BrClO3 and a molecular weight of 327.56 g/mol. Its IUPAC name is (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid
PubChem CID17274084
Molecular FormulaC13H8BrClO3
Molecular Weight327.56 g/mol
Exact Mass325.93
IUPAC Name(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(Br)cc2Cl)o1
InChIInChI=1S/C13H8BrClO3/c14-8-1-4-10(11(15)7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
InChIKeyFHESYNCDSOLDNQ-ZZXKWVIFSA-N
XLogP4.46
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
CID 53401800
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
(E)-3-[5-(2,4-dibromophenyl)furan-2-yl]-N-hydroxyprop-2-enamide
CID 91678298
3-[5-(4-bromo-2-fluorophenyl)furan-2-yl]prop-2-enamide
CID 53395708
(Z)-3-[5-(4-bromo-2-methylphenyl)furan-2-yl]prop-2-enamide
CID 124650754
5-(4-bromo-2-chlorophenyl)furan-2-carboxylate
CID 7394546
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
5-(4-bromo-2-chlorophenyl)furan-2-carbohydrazide
CID 94675227
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
(E)-3-[5-(2-bromo-4-chlorophenyl)furan-2-yl]prop-2-enoyl chloride
CID 28694182
(E)-3-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 91679270
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid (CID 17274084) is (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(Br)cc2Cl)o1.
What is the InChIKey of (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is FHESYNCDSOLDNQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H8BrClO3/c14-8-1-4-10(11(15)7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 327.56 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromo-2-chlorophenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 17274084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).