(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide

C24H29ClN2O4 — CID 46487356

About (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide

(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide (PubChem CID 46487356) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide
• PubChem CID: 46487356
• Molecular Formula: C24H29ClN2O4
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.18
• IUPAC Name: (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide
• SMILES: CCC(=O)Nc1ccc(C)c(NC(=O)/C=C/c2cc(Cl)c(OCC(C)C)c(OC)c2)c1
• InChI: InChI=1S/C24H29ClN2O4/c1-6-22(28)26-18-9-7-16(4)20(13-18)27-23(29)10-8-17-11-19(25)24(21(12-17)30-5)31-14-15(2)3/h7-13,15H,6,14H2,1-5H3,(H,26,28)(H,27,29)/b10-8+
• InChIKey: BBRAOPCQMCEDQG-CSKARUKUSA-N
• XLogP: 5.69
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide (CID 46487356) is (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide is CCC(=O)Nc1ccc(C)c(NC(=O)/C=C/c2cc(Cl)c(OCC(C)C)c(OC)c2)c1.

What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide?

The InChIKey is BBRAOPCQMCEDQG-CSKARUKUSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-6-22(28)26-18-9-7-16(4)20(13-18)27-23(29)10-8-17-11-19(25)24(21(12-17)30-5)31-14-15(2)3/h7-13,15H,6,14H2,1-5H3,(H,26,28)(H,27,29)/b10-8+.

What are the key properties of (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide?

(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide has a molecular weight of 444.96 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 46487356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).