[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate

C30H28N2O6 — CID 19124195

About [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 19124195) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
• PubChem CID: 19124195
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
• SMILES: C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)c(C)c4)ccc32)cc1OC
• InChI: InChI=1S/C30H28N2O6/c1-5-12-35-25-11-7-20(14-27(25)34-4)29-23-10-9-22(15-26(23)38-30(32)24(29)16-31)37-28(33)17-36-21-8-6-18(2)19(3)13-21/h5-11,13-15,29H,1,12,17,32H2,2-4H3
• InChIKey: NYLIZAWHPSZGIG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (CID 19124195) is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)c(C)c4)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?

The InChIKey is NYLIZAWHPSZGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-5-12-35-25-11-7-20(14-27(25)34-4)29-23-10-9-22(15-26(23)38-30(32)24(29)16-31)37-28(33)17-36-21-8-6-18(2)19(3)13-21/h5-11,13-15,29H,1,12,17,32H2,2-4H3.

What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 512.56 g/mol, XLogP of 5.08, 9 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-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 19124195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).