[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate

C28H22Cl2N2O5 — CID 19125230

About [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate

[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (PubChem CID 19125230) has the molecular formula C28H22Cl2N2O5 and a molecular weight of 537.40 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• PubChem CID: 19125230
• Molecular Formula: C28H22Cl2N2O5
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.09
• IUPAC Name: [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• SMILES: C=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCC)c(Cl)c4)ccc32)c1
• InChI: InChI=1S/C28H22Cl2N2O5/c1-3-10-35-18-7-5-6-16(11-18)25-20-9-8-19(14-24(20)37-27(32)21(25)15-31)36-28(33)17-12-22(29)26(34-4-2)23(30)13-17/h3,5-9,11-14,25H,1,4,10,32H2,2H3
• InChIKey: YDVKWIUWBMWLRC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	6.39
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] 3,5-dichloro-4-ethoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (CID 19125230) is [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is C=CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCC)c(Cl)c4)ccc32)c1.

What is the InChIKey of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The InChIKey is YDVKWIUWBMWLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O5/c1-3-10-35-18-7-5-6-16(11-18)25-20-9-8-19(14-24(20)37-27(32)21(25)15-31)36-28(33)17-12-22(29)26(34-4-2)23(30)13-17/h3,5-9,11-14,25H,1,4,10,32H2,2H3.

What are the key properties of [2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate has a molecular weight of 537.40 g/mol, XLogP of 6.39, 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] 3,5-dichloro-4-ethoxybenzoate is sourced from PubChem (CID 19125230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).