3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide

C29H34N2O7 — CID 68774808

About 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide

3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide (PubChem CID 68774808) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide
• PubChem CID: 68774808
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide
• SMILES: COc1ccc(C=C(C(N)=O)c2ccc(OCC(O)CNCC(OC)Oc3ccccc3)cc2)c(OC)c1
• InChI: InChI=1S/C29H34N2O7/c1-34-25-14-11-21(27(16-25)35-2)15-26(29(30)33)20-9-12-23(13-10-20)37-19-22(32)17-31-18-28(36-3)38-24-7-5-4-6-8-24/h4-16,22,28,31-32H,17-19H2,1-3H3,(H2,30,33)
• InChIKey: AJJCJBVXTHLDBY-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide?

The IUPAC name of 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide (CID 68774808) is 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide.

What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide?

The canonical SMILES for 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide is COc1ccc(C=C(C(N)=O)c2ccc(OCC(O)CNCC(OC)Oc3ccccc3)cc2)c(OC)c1.

What is the InChIKey of 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide?

The InChIKey is AJJCJBVXTHLDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-34-25-14-11-21(27(16-25)35-2)15-26(29(30)33)20-9-12-23(13-10-20)37-19-22(32)17-31-18-28(36-3)38-24-7-5-4-6-8-24/h4-16,22,28,31-32H,17-19H2,1-3H3,(H2,30,33).

What are the key properties of 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide?

3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide has a molecular weight of 522.60 g/mol, XLogP of 3.11, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 68774808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).