5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde

C19H11ClFN3O2 — CID 90196948

IUPAC5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde
SMILESO=Cc1ccc(N(c2ccc(F)c(Cl)c2)c2ncnc3ccccc23)o1
InChIInChI=1S/C19H11ClFN3O2/c20-15-9-12(5-7-16(15)21)24(18-8-6-13(10-25)26-18)19-14-3-1-2-4-17(14)22-11-23-19/h1-11H
InChIKeyVNATVMOEPSHEPF-UHFFFAOYSA-N
MW367.77 g/mol
LogP5.30
Rot. Bonds4

About 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde

5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde (PubChem CID 90196948) has the molecular formula C19H11ClFN3O2 and a molecular weight of 367.77 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde
PubChem CID90196948
Molecular FormulaC19H11ClFN3O2
Molecular Weight367.77 g/mol
Exact Mass367.05
IUPAC Name5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde
SMILESO=Cc1ccc(N(c2ccc(F)c(Cl)c2)c2ncnc3ccccc23)o1
InChIInChI=1S/C19H11ClFN3O2/c20-15-9-12(5-7-16(15)21)24(18-8-6-13(10-25)26-18)19-14-3-1-2-4-17(14)22-11-23-19/h1-11H
InChIKeyVNATVMOEPSHEPF-UHFFFAOYSA-N
XLogP5.30
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.77
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde?
The IUPAC name of 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde (CID 90196948) is 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde.
What is the SMILES notation for 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde?
The canonical SMILES for 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde is O=Cc1ccc(N(c2ccc(F)c(Cl)c2)c2ncnc3ccccc23)o1.
What is the InChIKey of 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde?
The InChIKey is VNATVMOEPSHEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN3O2/c20-15-9-12(5-7-16(15)21)24(18-8-6-13(10-25)26-18)19-14-3-1-2-4-17(14)22-11-23-19/h1-11H.
What are the key properties of 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde?
5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde has a molecular weight of 367.77 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoro-N-quinazolin-4-ylanilino)furan-2-carbaldehyde is sourced from PubChem (CID 90196948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).