4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol

C20H12F2N4O4 — CID 140510614

IUPAC4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(F)c(F)cc3n2)o1
InChIInChI=1S/C20H12F2N4O4/c21-15-9-14-17(10-16(15)22)24-18(7-5-13-6-8-19(30-13)26(28)29)25-20(14)23-11-1-3-12(27)4-2-11/h1-10,27H,(H,23,24,25)/b7-5+
InChIKeyXSSHJZPIOLSYHU-FNORWQNLSA-N
MW410.34 g/mol
LogP5.03
Rot. Bonds5

About 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol

4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol (PubChem CID 140510614) has the molecular formula C20H12F2N4O4 and a molecular weight of 410.34 g/mol. Its IUPAC name is 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
PubChem CID140510614
Molecular FormulaC20H12F2N4O4
Molecular Weight410.34 g/mol
Exact Mass410.08
IUPAC Name4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
SMILESO=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(F)c(F)cc3n2)o1
InChIInChI=1S/C20H12F2N4O4/c21-15-9-14-17(10-16(15)22)24-18(7-5-13-6-8-19(30-13)26(28)29)25-20(14)23-11-1-3-12(27)4-2-11/h1-10,27H,(H,23,24,25)/b7-5+
InChIKeyXSSHJZPIOLSYHU-FNORWQNLSA-N
XLogP5.03
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 145476465
4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol
CID 59774690
N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
CID 59743267
4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol
CID 160587704
7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 69229320
acetic acid;2-amino-5-fluorobenzamide;4-aminophenol;4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazoline;6-fluoro-2-methyl-3H-quinazolin-4-one;6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3H-quinazolin-4-one;4-[[6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol;5-nitrofuran-2-carbaldehyde;pentachloro-λ5-phosphane;phosphoryl trichloride;hydrochloride
CID 160744676
N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 136612146
4-[7-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-6-yl]morpholine
CID 69170976
4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine
CID 59743277
3-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
CID 23274283
4-[(E)-2-[4-(4-chloroanilino)quinazolin-2-yl]ethenyl]phenol
CID 162677781
(E)-N-(2,4-difluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 7039893

Frequently Asked Questions

What is the IUPAC name of 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?
The IUPAC name of 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol (CID 140510614) is 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?
The canonical SMILES for 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol is O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(F)c(F)cc3n2)o1.
What is the InChIKey of 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?
The InChIKey is XSSHJZPIOLSYHU-FNORWQNLSA-N. The full InChI is InChI=1S/C20H12F2N4O4/c21-15-9-14-17(10-16(15)22)24-18(7-5-13-6-8-19(30-13)26(28)29)25-20(14)23-11-1-3-12(27)4-2-11/h1-10,27H,(H,23,24,25)/b7-5+.
What are the key properties of 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?
4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol has a molecular weight of 410.34 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol is sourced from PubChem (CID 140510614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).