5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde

C17H8Cl2F3NO3 — CID 169333045

IUPAC5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc(Cl)c(Oc3ccc(C(F)(F)F)cn3)c(Cl)c2)o1
InChIInChI=1S/C17H8Cl2F3NO3/c18-12-5-9(14-3-2-11(8-24)25-14)6-13(19)16(12)26-15-4-1-10(7-23-15)17(20,21)22/h1-8H
InChIKeyQGADYPZACJVECN-UHFFFAOYSA-N
MW402.16 g/mol
LogP6.27
Rot. Bonds4

About 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde

5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde (PubChem CID 169333045) has the molecular formula C17H8Cl2F3NO3 and a molecular weight of 402.16 g/mol. Its IUPAC name is 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde
PubChem CID169333045
Molecular FormulaC17H8Cl2F3NO3
Molecular Weight402.16 g/mol
Exact Mass400.98
IUPAC Name5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc(Cl)c(Oc3ccc(C(F)(F)F)cn3)c(Cl)c2)o1
InChIInChI=1S/C17H8Cl2F3NO3/c18-12-5-9(14-3-2-11(8-24)25-14)6-13(19)16(12)26-15-4-1-10(7-23-15)17(20,21)22/h1-8H
InChIKeyQGADYPZACJVECN-UHFFFAOYSA-N
XLogP6.27
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.16
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde (CID 169333045) is 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2cc(Cl)c(Oc3ccc(C(F)(F)F)cn3)c(Cl)c2)o1.
What is the InChIKey of 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde?
The InChIKey is QGADYPZACJVECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F3NO3/c18-12-5-9(14-3-2-11(8-24)25-14)6-13(19)16(12)26-15-4-1-10(7-23-15)17(20,21)22/h1-8H.
What are the key properties of 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde?
5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde has a molecular weight of 402.16 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169333045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).