(E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile

C21H15N3O4 — CID 1131420

IUPAC(E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C21H15N3O4/c1-27-20-12-15(11-17(13-22)16-5-3-2-4-6-16)7-9-19(20)28-21-10-8-18(14-23-21)24(25)26/h2-12,14H,1H3/b17-11-
InChIKeyOPYAEZTWCADTKM-BOPFTXTBSA-N
MW373.37 g/mol
LogP4.85
Rot. Bonds6

About (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile

(E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 1131420) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile
PubChem CID1131420
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name(E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C21H15N3O4/c1-27-20-12-15(11-17(13-22)16-5-3-2-4-6-16)7-9-19(20)28-21-10-8-18(14-23-21)24(25)26/h2-12,14H,1H3/b17-11-
InChIKeyOPYAEZTWCADTKM-BOPFTXTBSA-N
XLogP4.85
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile (CID 1131420) is (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is OPYAEZTWCADTKM-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-27-20-12-15(11-17(13-22)16-5-3-2-4-6-16)7-9-19(20)28-21-10-8-18(14-23-21)24(25)26/h2-12,14H,1H3/b17-11-.
What are the key properties of (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile?
(E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 373.37 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 1131420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).