[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C27H23ClN2O5 — CID 2402513

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 2402513) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 2402513
• Molecular Formula: C27H23ClN2O5
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.13
• IUPAC Name: [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)ccc1OCC#N
• InChI: InChI=1S/C27H23ClN2O5/c1-18-8-11-21(17-22(18)28)30-27(32)26(20-6-4-3-5-7-20)35-25(31)13-10-19-9-12-23(34-15-14-29)24(16-19)33-2/h3-13,16-17,26H,15H2,1-2H3,(H,30,32)/b13-10+/t26-/m0/s1
• InChIKey: KDFTYUCPBSJGIC-ITMPFJHPSA-N
• XLogP: 5.50
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 2402513) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)ccc1OCC#N.

What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?

The InChIKey is KDFTYUCPBSJGIC-ITMPFJHPSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-18-8-11-21(17-22(18)28)30-27(32)26(20-6-4-3-5-7-20)35-25(31)13-10-19-9-12-23(34-15-14-29)24(16-19)33-2/h3-13,16-17,26H,15H2,1-2H3,(H,30,32)/b13-10+/t26-/m0/s1.

What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 490.94 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2402513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).