[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate

C30H30N2O7 — CID 19123486

About [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate (PubChem CID 19123486) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
• PubChem CID: 19123486
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
• SMILES: CCc1ccc(OC(C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C30H30N2O7/c1-6-18-7-9-20(10-8-18)37-17(2)30(33)38-21-11-12-22-24(15-21)39-29(32)23(16-31)27(22)19-13-25(34-3)28(36-5)26(14-19)35-4/h7-15,17,27H,6,32H2,1-5H3
• InChIKey: IZKAIFYZBRVQBO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 122.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate (CID 19123486) is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?

The canonical SMILES for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate is CCc1ccc(OC(C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?

The InChIKey is IZKAIFYZBRVQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-6-18-7-9-20(10-8-18)37-17(2)30(33)38-21-11-12-22-24(15-21)39-29(32)23(16-31)27(22)19-13-25(34-3)28(36-5)26(14-19)35-4/h7-15,17,27H,6,32H2,1-5H3.

What are the key properties of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate?

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate has a molecular weight of 530.58 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate is sourced from PubChem (CID 19123486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).