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

C29H26Cl2N2O5 — CID 19125549

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

[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (PubChem CID 19125549) has the molecular formula C29H26Cl2N2O5 and a molecular weight of 553.44 g/mol. Its IUPAC name is [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• PubChem CID: 19125549
• Molecular Formula: C29H26Cl2N2O5
• Molecular Weight: 553.44 g/mol
• Exact Mass: 552.12
• IUPAC Name: [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• SMILES: CCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCC)c(Cl)c4)ccc32)c1
• InChI: InChI=1S/C29H26Cl2N2O5/c1-3-5-11-36-19-8-6-7-17(12-19)26-21-10-9-20(15-25(21)38-28(33)22(26)16-32)37-29(34)18-13-23(30)27(35-4-2)24(31)14-18/h6-10,12-15,26H,3-5,11,33H2,1-2H3
• InChIKey: SXSUBEZMJWOHCZ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.44
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The IUPAC name of [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (CID 19125549) is [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

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

The canonical SMILES for [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is CCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc(Cl)c(OCC)c(Cl)c4)ccc32)c1.

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

The InChIKey is SXSUBEZMJWOHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O5/c1-3-5-11-36-19-8-6-7-17(12-19)26-21-10-9-20(15-25(21)38-28(33)22(26)16-32)37-29(34)18-13-23(30)27(35-4-2)24(31)14-18/h6-10,12-15,26H,3-5,11,33H2,1-2H3.

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

[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate has a molecular weight of 553.44 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is sourced from PubChem (CID 19125549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).