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

C77H57Cl10F5N16O21P2 — CID 160744676

IUPACacetic 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
SMILESCC(=O)O.Cc1nc2ccc(F)cc2c(=O)[nH]1.Cl.ClP(Cl)(Cl)(Cl)Cl.NC(=O)c1cc(F)ccc1N.Nc1ccc(O)cc1.O=Cc1ccc([N+](=O)[O-])o1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccc(/C=C/c2nc(Cl)c3cc(F)ccc3n2)o1.O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(F)ccc3n2)o1.O=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccc(F)cc12
InChIInChI=1S/C20H13FN4O4.C14H7ClFN3O3.C14H8FN3O4.C9H7FN2O.C7H7FN2O.C6H7NO.C5H3NO4.C2H4O2.Cl5P.Cl3OP.ClH/c21-12-1-8-17-16(11-12)20(22-13-2-4-14(26)5-3-13)24-18(23-17)9-6-15-7-10-19(29-15)25(27)28;15-14-10-7-8(16)1-4-11(10)17-12(18-14)5-2-9-3-6-13(22-9)19(20)21;15-8-1-4-11-10(7-8)14(19)17-12(16-11)5-2-9-3-6-13(22-9)18(20)21;1-5-11-8-3-2-6(10)4-7(8)9(13)12-5;8-4-1-2-6(9)5(3-4)7(10)11;7-5-1-3-6(8)4-2-5;7-3-4-1-2-5(10-4)6(8)9;1-2(3)4;1-6(2,3,4)5;1-5(2,3)4;/h1-11,26H,(H,22,23,24);1-7H;1-7H,(H,16,17,19);2-4H,1H3,(H,11,12,13);1-3H,9H2,(H2,10,11);1-4,8H,7H2;1-3H;1H3,(H,3,4);;;1H/b9-6+;2*5-2+;;;;;;;;
InChIKeyXEQYIHJPGZCOLK-BYLVPVCPSA-N
MW2053.86 g/mol
LogP23.20
Rot. Bonds14

About 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

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 (PubChem CID 160744676) has the molecular formula C77H57Cl10F5N16O21P2 and a molecular weight of 2053.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID160744676
Molecular FormulaC77H57Cl10F5N16O21P2
Molecular Weight2053.86 g/mol
Exact Mass2048.02
IUPAC Nameacetic 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
SMILESCC(=O)O.Cc1nc2ccc(F)cc2c(=O)[nH]1.Cl.ClP(Cl)(Cl)(Cl)Cl.NC(=O)c1cc(F)ccc1N.Nc1ccc(O)cc1.O=Cc1ccc([N+](=O)[O-])o1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccc(/C=C/c2nc(Cl)c3cc(F)ccc3n2)o1.O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(F)ccc3n2)o1.O=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccc(F)cc12
InChIInChI=1S/C20H13FN4O4.C14H7ClFN3O3.C14H8FN3O4.C9H7FN2O.C7H7FN2O.C6H7NO.C5H3NO4.C2H4O2.Cl5P.Cl3OP.ClH/c21-12-1-8-17-16(11-12)20(22-13-2-4-14(26)5-3-13)24-18(23-17)9-6-15-7-10-19(29-15)25(27)28;15-14-10-7-8(16)1-4-11(10)17-12(18-14)5-2-9-3-6-13(22-9)19(20)21;15-8-1-4-11-10(7-8)14(19)17-12(16-11)5-2-9-3-6-13(22-9)18(20)21;1-5-11-8-3-2-6(10)4-7(8)9(13)12-5;8-4-1-2-6(9)5(3-4)7(10)11;7-5-1-3-6(8)4-2-5;7-3-4-1-2-5(10-4)6(8)9;1-2(3)4;1-6(2,3,4)5;1-5(2,3)4;/h1-11,26H,(H,22,23,24);1-7H;1-7H,(H,16,17,19);2-4H,1H3,(H,11,12,13);1-3H,9H2,(H2,10,11);1-4,8H,7H2;1-3H;1H3,(H,3,4);;;1H/b9-6+;2*5-2+;;;;;;;;
InChIKeyXEQYIHJPGZCOLK-BYLVPVCPSA-N
XLogP23.20
TPSA587.24 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002053.86
LogP ≤ 523.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 140510614
ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 145476465
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
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxamide
CID 5377642
sodium;2-amino-5-nitrobenzamide;azane;bis(N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide);4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;N-[3-(difluoromethoxy)phenyl]-6-nitro-2-pyrazin-2-ylquinazolin-4-amine;ethanol;hydroxylamine;iron;methane;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide;hydrochloride
CID 158413111
6-fluoro-2-[(E)-2-(5-nitrosofuran-2-yl)ethenyl]-N-pyridin-3-ylquinazolin-4-amine
CID 89266547
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
2-fluoro-9-methoxy-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]indeno[1,2-c]quinolin-11-one
CID 118723558
7-fluoro-2-[2-(5-nitrofuran-2-yl)ethenyl]-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 69229320
3-[(Z)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
CID 23274283
2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate
CID 159028152
6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135441720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.Cc1nc2ccc(F)cc2c(=O)[nH]1.Cl.ClP(Cl)(Cl)(Cl)Cl.NC(=O)c1cc(F)ccc1N.Nc1ccc(O)cc1.O=Cc1ccc([N+](=O)[O-])o1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccc(/C=C/c2nc(Cl)c3cc(F)ccc3n2)o1.O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(F)ccc3n2)o1.O=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccc(F)cc12.
What is the InChIKey of 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?
The InChIKey is XEQYIHJPGZCOLK-BYLVPVCPSA-N. The full InChI is InChI=1S/C20H13FN4O4.C14H7ClFN3O3.C14H8FN3O4.C9H7FN2O.C7H7FN2O.C6H7NO.C5H3NO4.C2H4O2.Cl5P.Cl3OP.ClH/c21-12-1-8-17-16(11-12)20(22-13-2-4-14(26)5-3-13)24-18(23-17)9-6-15-7-10-19(29-15)25(27)28;15-14-10-7-8(16)1-4-11(10)17-12(18-14)5-2-9-3-6-13(22-9)19(20)21;15-8-1-4-11-10(7-8)14(19)17-12(16-11)5-2-9-3-6-13(22-9)18(20)21;1-5-11-8-3-2-6(10)4-7(8)9(13)12-5;8-4-1-2-6(9)5(3-4)7(10)11;7-5-1-3-6(8)4-2-5;7-3-4-1-2-5(10-4)6(8)9;1-2(3)4;1-6(2,3,4)5;1-5(2,3)4;/h1-11,26H,(H,22,23,24);1-7H;1-7H,(H,16,17,19);2-4H,1H3,(H,11,12,13);1-3H,9H2,(H2,10,11);1-4,8H,7H2;1-3H;1H3,(H,3,4);;;1H/b9-6+;2*5-2+;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2053.86 g/mol, XLogP of 23.20, 14 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160744676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).