6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile

C29H23FN4O2 — CID 91002668

About 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile

6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile (PubChem CID 91002668) has the molecular formula C29H23FN4O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile
• PubChem CID: 91002668
• Molecular Formula: C29H23FN4O2
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.18
• IUPAC Name: 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile
• SMILES: COc1cccc(C=C/C=N/c2ccccc2Nc2ccc(C#N)cn2)c1OCc1ccccc1F
• InChI: InChI=1S/C29H23FN4O2/c1-35-27-14-6-9-22(29(27)36-20-23-8-2-3-11-24(23)30)10-7-17-32-25-12-4-5-13-26(25)34-28-16-15-21(18-31)19-33-28/h2-17,19H,20H2,1H3,(H,33,34)/b10-7?,32-17+
• InChIKey: UXSVBNQNEXHLHG-OEQBEBRCSA-N
• XLogP: 6.84
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile (CID 91002668) is 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile is COc1cccc(C=C/C=N/c2ccccc2Nc2ccc(C#N)cn2)c1OCc1ccccc1F.

What is the InChIKey of 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile?

The InChIKey is UXSVBNQNEXHLHG-OEQBEBRCSA-N. The full InChI is InChI=1S/C29H23FN4O2/c1-35-27-14-6-9-22(29(27)36-20-23-8-2-3-11-24(23)30)10-7-17-32-25-12-4-5-13-26(25)34-28-16-15-21(18-31)19-33-28/h2-17,19H,20H2,1H3,(H,33,34)/b10-7?,32-17+.

What are the key properties of 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile?

6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile has a molecular weight of 478.53 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enylideneamino]anilino]pyridine-3-carbonitrile is sourced from PubChem (CID 91002668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).