(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

C24H22ClN3O5 — CID 170917420

About (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (PubChem CID 170917420) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
• PubChem CID: 170917420
• Molecular Formula: C24H22ClN3O5
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.12
• IUPAC Name: (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)ccc1OCCCOc1ccccc1Cl
• InChI: InChI=1S/C24H22ClN3O5/c1-16-12-23(28-33-16)27-24(29)18(15-26)13-17-8-9-21(22(14-17)30-2)32-11-5-10-31-20-7-4-3-6-19(20)25/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,27,28,29)/b18-13-
• InChIKey: NMFSULLHCRTIBG-AQTBWJFISA-N
• XLogP: 5.04
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (CID 170917420) is (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)ccc1OCCCOc1ccccc1Cl.

What is the InChIKey of (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?

The InChIKey is NMFSULLHCRTIBG-AQTBWJFISA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-16-12-23(28-33-16)27-24(29)18(15-26)13-17-8-9-21(22(14-17)30-2)32-11-5-10-31-20-7-4-3-6-19(20)25/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,27,28,29)/b18-13-.

What are the key properties of (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide?

(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide has a molecular weight of 467.91 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 170917420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).