(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate

C11H4Cl4O3 — CID 91700579

IUPAC(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccco1
InChIInChI=1S/C11H4Cl4O3/c12-5-4-6(13)10(9(15)8(5)14)18-11(16)7-2-1-3-17-7/h1-4H
InChIKeyKFKLRDYTWBUVEZ-UHFFFAOYSA-N
MW325.96 g/mol
LogP5.11
Rot. Bonds2

About (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate

(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate (PubChem CID 91700579) has the molecular formula C11H4Cl4O3 and a molecular weight of 325.96 g/mol. Its IUPAC name is (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate
PubChem CID91700579
Molecular FormulaC11H4Cl4O3
Molecular Weight325.96 g/mol
Exact Mass323.89
IUPAC Name(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccco1
InChIInChI=1S/C11H4Cl4O3/c12-5-4-6(13)10(9(15)8(5)14)18-11(16)7-2-1-3-17-7/h1-4H
InChIKeyKFKLRDYTWBUVEZ-UHFFFAOYSA-N
XLogP5.11
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.96
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate?
The IUPAC name of (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate (CID 91700579) is (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate.
What is the SMILES notation for (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate?
The canonical SMILES for (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate is O=C(Oc1c(Cl)cc(Cl)c(Cl)c1Cl)c1ccco1.
What is the InChIKey of (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate?
The InChIKey is KFKLRDYTWBUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl4O3/c12-5-4-6(13)10(9(15)8(5)14)18-11(16)7-2-1-3-17-7/h1-4H.
What are the key properties of (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate?
(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate has a molecular weight of 325.96 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrachlorophenyl) furan-2-carboxylate is sourced from PubChem (CID 91700579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).