2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate

C30H34N2O10 — CID 143994430

About 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate

2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 143994430) has the molecular formula C30H34N2O10 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate
• PubChem CID: 143994430
• Molecular Formula: C30H34N2O10
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate
• SMILES: COc1ccc(/C=C(/C#N)OC(=O)CCOCCOCCOC(=O)C(C#N)Cc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C30H34N2O10/c1-35-25-7-5-21(17-27(25)37-3)15-23(19-31)30(34)41-14-13-40-12-11-39-10-9-29(33)42-24(20-32)16-22-6-8-26(36-2)28(18-22)38-4/h5-8,16-18,23H,9-15H2,1-4H3/b24-16-
• InChIKey: GMNZUMSGSFECNM-JLPGSUDCSA-N
• XLogP: 3.48
• TPSA: 155.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate?

The IUPAC name of 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate (CID 143994430) is 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate.

What is the SMILES notation for 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate?

The canonical SMILES for 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(/C=C(/C#N)OC(=O)CCOCCOCCOC(=O)C(C#N)Cc2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate?

The InChIKey is GMNZUMSGSFECNM-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H34N2O10/c1-35-25-7-5-21(17-27(25)37-3)15-23(19-31)30(34)41-14-13-40-12-11-39-10-9-29(33)42-24(20-32)16-22-6-8-26(36-2)28(18-22)38-4/h5-8,16-18,23H,9-15H2,1-4H3/b24-16-.

What are the key properties of 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate?

2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 582.61 g/mol, XLogP of 3.48, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 143994430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).