(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid

C14H10ClFO3 — CID 82543829

IUPAC(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C14H10ClFO3/c1-8(6-14(17)18)12-4-5-13(19-12)9-2-3-11(16)10(15)7-9/h2-7H,1H3,(H,17,18)/b8-6+
InChIKeyXZCWICMYRMYZCU-SOFGYWHQSA-N
MW280.68 g/mol
LogP4.23
Rot. Bonds3

About (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid

(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid (PubChem CID 82543829) has the molecular formula C14H10ClFO3 and a molecular weight of 280.68 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid
PubChem CID82543829
Molecular FormulaC14H10ClFO3
Molecular Weight280.68 g/mol
Exact Mass280.03
IUPAC Name(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C14H10ClFO3/c1-8(6-14(17)18)12-4-5-13(19-12)9-2-3-11(16)10(15)7-9/h2-7H,1H3,(H,17,18)/b8-6+
InChIKeyXZCWICMYRMYZCU-SOFGYWHQSA-N
XLogP4.23
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 54.23
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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid
CID 82543970
(E)-3-[5-(3-chlorophenyl)furan-2-yl]but-2-enoic acid
CID 82543979
methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate
CID 110447318
1-[5-(4-chloro-3-fluorophenyl)furan-2-yl]ethanone
CID 62500513
3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid
CID 155486740
(E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid
CID 82543782
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
5-(3-chloro-4-fluorophenyl)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]furan-2-carboxamide
CID 28670575
1-[5-(3-fluoro-4-methylphenyl)furan-2-yl]ethanone
CID 62500345
5-(3-chloro-4-fluorophenyl)-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]furan-2-carboxamide
CID 50882533
1-[5-(4-bromo-3-fluorophenyl)furan-2-yl]ethanone
CID 65437595
1-[5-(3,5-dichlorophenyl)furan-2-yl]ethanone
CID 2805836

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid (CID 82543829) is (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid?
The InChIKey is XZCWICMYRMYZCU-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H10ClFO3/c1-8(6-14(17)18)12-4-5-13(19-12)9-2-3-11(16)10(15)7-9/h2-7H,1H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid?
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid has a molecular weight of 280.68 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid is sourced from PubChem (CID 82543829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).