5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde

C12H5Cl5O3 — CID 3252961

IUPAC5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C12H5Cl5O3/c13-7-8(14)10(16)12(11(17)9(7)15)19-4-6-2-1-5(3-18)20-6/h1-3H,4H2
InChIKeyFCNFVMJDFMVJDS-UHFFFAOYSA-N
MW374.43 g/mol
LogP5.94
Rot. Bonds4

About 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde

5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde (PubChem CID 3252961) has the molecular formula C12H5Cl5O3 and a molecular weight of 374.43 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde
PubChem CID3252961
Molecular FormulaC12H5Cl5O3
Molecular Weight374.43 g/mol
Exact Mass371.87
IUPAC Name5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C12H5Cl5O3/c13-7-8(14)10(16)12(11(17)9(7)15)19-4-6-2-1-5(3-18)20-6/h1-3H,4H2
InChIKeyFCNFVMJDFMVJDS-UHFFFAOYSA-N
XLogP5.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.43
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde (CID 3252961) is 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde is O=Cc1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.
What is the InChIKey of 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde?
The InChIKey is FCNFVMJDFMVJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl5O3/c13-7-8(14)10(16)12(11(17)9(7)15)19-4-6-2-1-5(3-18)20-6/h1-3H,4H2.
What are the key properties of 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde?
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde has a molecular weight of 374.43 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 3252961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).