(Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid

C19H12F2N4O2 — CID 89149930

IUPAC(Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid
SMILESC=C(/C=C(/c1cc(F)cc(C#N)c1)N(N)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C19H12F2N4O2/c1-11(19(26)27)4-18(13-5-12(9-22)6-15(20)7-13)25(24)16-2-3-17(21)14(8-16)10-23/h2-8H,1,24H2,(H,26,27)/b18-4-
InChIKeySBKSFZXKBHMGFF-LMXLVEHLSA-N
MW366.33 g/mol
LogP3.07
Rot. Bonds5

About (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid

(Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid (PubChem CID 89149930) has the molecular formula C19H12F2N4O2 and a molecular weight of 366.33 g/mol. Its IUPAC name is (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid
PubChem CID89149930
Molecular FormulaC19H12F2N4O2
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Name(Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid
SMILESC=C(/C=C(/c1cc(F)cc(C#N)c1)N(N)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C19H12F2N4O2/c1-11(19(26)27)4-18(13-5-12(9-22)6-15(20)7-13)25(24)16-2-3-17(21)14(8-16)10-23/h2-8H,1,24H2,(H,26,27)/b18-4-
InChIKeySBKSFZXKBHMGFF-LMXLVEHLSA-N
XLogP3.07
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(N-amino-3-cyanoanilino)-4-(3-chloro-5-fluorophenyl)-2-methylidenebut-3-enoic acid
CID 89149928
4-[amino(fluoro)amino]benzonitrile;oxalic acid
CID 175316282
3-cyano-4-fluorobenzamide
CID 68505906
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid
CID 164587320
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
3-cyano-4-fluorobenzohydrazide
CID 59234832
2-(N-(2-amino-2-oxoethyl)-4-cyano-3-fluoroanilino)acetamide
CID 115367475
4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982058
3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
CID 114020598

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid?
The IUPAC name of (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid (CID 89149930) is (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid.
What is the SMILES notation for (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid?
The canonical SMILES for (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid is C=C(/C=C(/c1cc(F)cc(C#N)c1)N(N)c1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid?
The InChIKey is SBKSFZXKBHMGFF-LMXLVEHLSA-N. The full InChI is InChI=1S/C19H12F2N4O2/c1-11(19(26)27)4-18(13-5-12(9-22)6-15(20)7-13)25(24)16-2-3-17(21)14(8-16)10-23/h2-8H,1,24H2,(H,26,27)/b18-4-.
What are the key properties of (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid?
(Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid has a molecular weight of 366.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(N-amino-3-cyano-4-fluoroanilino)-4-(3-cyano-5-fluorophenyl)-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 89149930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).