[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate

C28H25ClN2O5 — CID 19125160

About [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate

[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 19125160) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
• PubChem CID: 19125160
• Molecular Formula: C28H25ClN2O5
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.15
• IUPAC Name: [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
• SMILES: CCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4C)ccc32)c1
• InChI: InChI=1S/C28H25ClN2O5/c1-3-11-33-20-6-4-5-18(13-20)27-22-9-8-21(14-25(22)36-28(31)23(27)15-30)35-26(32)16-34-24-10-7-19(29)12-17(24)2/h4-10,12-14,27H,3,11,16,31H2,1-2H3
• InChIKey: JXLYLSHQNOEOEB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 19125160) is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is CCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4C)ccc32)c1.

What is the InChIKey of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?

The InChIKey is JXLYLSHQNOEOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-3-11-33-20-6-4-5-18(13-20)27-22-9-8-21(14-25(22)36-28(31)23(27)15-30)35-26(32)16-34-24-10-7-19(29)12-17(24)2/h4-10,12-14,27H,3,11,16,31H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate?

[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 504.97 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 19125160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).