4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane

C25H25Cl2N3O4 — CID 143191495

About 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane (PubChem CID 143191495) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane
• PubChem CID: 143191495
• Molecular Formula: C25H25Cl2N3O4
• Molecular Weight: 502.40 g/mol
• Exact Mass: 501.12
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane
• SMILES: CC.COc1cc(Nc2c(C#N)cnc3cc(/C(C)=C/OCC=O)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl2N3O4.C2H6/c1-13(12-32-5-4-29)15-6-19-16(7-21(15)30-2)23(14(10-26)11-27-19)28-20-9-22(31-3)18(25)8-17(20)24;1-2/h4,6-9,11-12H,5H2,1-3H3,(H,27,28);1-2H3/b13-12+
• InChIKey: UANVUAPVTGSMQH-UEIGIMKUSA-N
• XLogP: 6.78
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane (CID 143191495) is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane is CC.COc1cc(Nc2c(C#N)cnc3cc(/C(C)=C/OCC=O)c(OC)cc23)c(Cl)cc1Cl.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane?

The InChIKey is UANVUAPVTGSMQH-UEIGIMKUSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4.C2H6/c1-13(12-32-5-4-29)15-6-19-16(7-21(15)30-2)23(14(10-26)11-27-19)28-20-9-22(31-3)18(25)8-17(20)24;1-2/h4,6-9,11-12H,5H2,1-3H3,(H,27,28);1-2H3/b13-12+;.

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane?

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane has a molecular weight of 502.40 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane is sourced from PubChem (CID 143191495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).