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

C27H21ClN2O5 — CID 19125192

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

[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 19125192) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
• PubChem CID: 19125192
• Molecular Formula: C27H21ClN2O5
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.11
• IUPAC Name: [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
• SMILES: C=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4)ccc32)c1
• InChI: InChI=1S/C27H21ClN2O5/c1-2-12-32-20-5-3-4-17(13-20)26-22-11-10-21(14-24(22)35-27(30)23(26)15-29)34-25(31)16-33-19-8-6-18(28)7-9-19/h2-11,13-14,26H,1,12,16,30H2
• InChIKey: DGZNQZIEYGFJHU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate (CID 19125192) is [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate is C=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4)ccc32)c1.

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

The InChIKey is DGZNQZIEYGFJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c1-2-12-32-20-5-3-4-17(13-20)26-22-11-10-21(14-24(22)35-27(30)23(26)15-29)34-25(31)16-33-19-8-6-18(28)7-9-19/h2-11,13-14,26H,1,12,16,30H2.

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

[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 488.93 g/mol, XLogP of 5.11, 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-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 19125192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).