(Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile

C21H14FN3O2 — CID 176738687

IUPAC(Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\OC)c1cc(F)c2c(OC)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C21H14FN3O2/c1-24-18(12-23)21(27-3)14-9-15(22)20-17(10-14)25-16(11-19(20)26-2)13-7-5-4-6-8-13/h4-11H,2-3H3/b21-18-
InChIKeyGQHMQKRMIIUXJX-UZYVYHOESA-N
MW359.36 g/mol
LogP4.81
Rot. Bonds4

About (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile

(Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile (PubChem CID 176738687) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile
PubChem CID176738687
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name(Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\OC)c1cc(F)c2c(OC)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C21H14FN3O2/c1-24-18(12-23)21(27-3)14-9-15(22)20-17(10-14)25-16(11-19(20)26-2)13-7-5-4-6-8-13/h4-11H,2-3H3/b21-18-
InChIKeyGQHMQKRMIIUXJX-UZYVYHOESA-N
XLogP4.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile?
The IUPAC name of (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile (CID 176738687) is (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile is [C-]#[N+]/C(C#N)=C(\OC)c1cc(F)c2c(OC)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile?
The InChIKey is GQHMQKRMIIUXJX-UZYVYHOESA-N. The full InChI is InChI=1S/C21H14FN3O2/c1-24-18(12-23)21(27-3)14-9-15(22)20-17(10-14)25-16(11-19(20)26-2)13-7-5-4-6-8-13/h4-11H,2-3H3/b21-18-.
What are the key properties of (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile?
(Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile has a molecular weight of 359.36 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 176738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).