(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide

C25H32ClNO5 — CID 39587016

About (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide (PubChem CID 39587016) has the molecular formula C25H32ClNO5 and a molecular weight of 461.99 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide
• PubChem CID: 39587016
• Molecular Formula: C25H32ClNO5
• Molecular Weight: 461.99 g/mol
• Exact Mass: 461.20
• IUPAC Name: (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide
• SMILES: CCOCCOCc1cccc(CNC(=O)/C=C/c2cc(Cl)c(OC(C)C)c(OC)c2)c1
• InChI: InChI=1S/C25H32ClNO5/c1-5-30-11-12-31-17-21-8-6-7-20(13-21)16-27-24(28)10-9-19-14-22(26)25(32-18(2)3)23(15-19)29-4/h6-10,13-15,18H,5,11-12,16-17H2,1-4H3,(H,27,28)/b10-9+
• InChIKey: LRIPGTHHQWTHNA-MDZDMXLPSA-N
• XLogP: 5.02
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.99
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide (CID 39587016) is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide is CCOCCOCc1cccc(CNC(=O)/C=C/c2cc(Cl)c(OC(C)C)c(OC)c2)c1.

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

The InChIKey is LRIPGTHHQWTHNA-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H32ClNO5/c1-5-30-11-12-31-17-21-8-6-7-20(13-21)16-27-24(28)10-9-19-14-22(26)25(32-18(2)3)23(15-19)29-4/h6-10,13-15,18H,5,11-12,16-17H2,1-4H3,(H,27,28)/b10-9+.

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

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 461.99 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 39587016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).