[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate

C30H30N2O6 — CID 19122767

About [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate (PubChem CID 19122767) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
• PubChem CID: 19122767
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
• SMILES: COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(C(C)C)cc4)ccc32)cc1OC
• InChI: InChI=1S/C30H30N2O6/c1-17(2)19-6-9-21(10-7-19)36-18(3)30(33)37-22-11-12-23-26(15-22)38-29(32)24(16-31)28(23)20-8-13-25(34-4)27(14-20)35-5/h6-15,17-18,28H,32H2,1-5H3
• InChIKey: XLFNUYGPFZRLFO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate (CID 19122767) is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate?

The canonical SMILES for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(C(C)C)cc4)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate?

The InChIKey is XLFNUYGPFZRLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-17(2)19-6-9-21(10-7-19)36-18(3)30(33)37-22-11-12-23-26(15-22)38-29(32)24(16-31)28(23)20-8-13-25(34-4)27(14-20)35-5/h6-15,17-18,28H,32H2,1-5H3.

What are the key properties of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate?

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate has a molecular weight of 514.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 19122767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).