2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid

C21H21FN2O3 — CID 171817861

IUPAC2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid
SMILESC=C(/C=C(/C)N(C)c1ccc(OC)cc1)c1ccc(C#N)c(F)c1.O=CO
InChIInChI=1S/C20H19FN2O.CH2O2/c1-14(16-5-6-17(13-22)20(21)12-16)11-15(2)23(3)18-7-9-19(24-4)10-8-18;2-1-3/h5-12H,1H2,2-4H3;1H,(H,2,3)/b15-11-;
InChIKeyRJYSOQDEAHPZDA-PNCOJPCNSA-N
MW368.41 g/mol
LogP4.46
Rot. Bonds5

About 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid

2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid (PubChem CID 171817861) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid
PubChem CID171817861
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid
SMILESC=C(/C=C(/C)N(C)c1ccc(OC)cc1)c1ccc(C#N)c(F)c1.O=CO
InChIInChI=1S/C20H19FN2O.CH2O2/c1-14(16-5-6-17(13-22)20(21)12-16)11-15(2)23(3)18-7-9-19(24-4)10-8-18;2-1-3/h5-12H,1H2,2-4H3;1H,(H,2,3)/b15-11-;
InChIKeyRJYSOQDEAHPZDA-PNCOJPCNSA-N
XLogP4.46
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid?
The IUPAC name of 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid (CID 171817861) is 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid.
What is the SMILES notation for 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid?
The canonical SMILES for 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid is C=C(/C=C(/C)N(C)c1ccc(OC)cc1)c1ccc(C#N)c(F)c1.O=CO.
What is the InChIKey of 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid?
The InChIKey is RJYSOQDEAHPZDA-PNCOJPCNSA-N. The full InChI is InChI=1S/C20H19FN2O.CH2O2/c1-14(16-5-6-17(13-22)20(21)12-16)11-15(2)23(3)18-7-9-19(24-4)10-8-18;2-1-3/h5-12H,1H2,2-4H3;1H,(H,2,3)/b15-11-;.
What are the key properties of 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid?
2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid has a molecular weight of 368.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3Z)-4-(4-methoxy-N-methylanilino)penta-1,3-dien-2-yl]benzonitrile;formic acid is sourced from PubChem (CID 171817861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).