[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate

C27H20Cl4N2O4 — CID 19128376

About [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (PubChem CID 19128376) has the molecular formula C27H20Cl4N2O4 and a molecular weight of 578.28 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• PubChem CID: 19128376
• Molecular Formula: C27H20Cl4N2O4
• Molecular Weight: 578.28 g/mol
• Exact Mass: 576.02
• IUPAC Name: [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• SMILES: CCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Cl)cc2Cl)cc1Cl
• InChI: InChI=1S/C27H20Cl4N2O4/c1-2-3-8-35-25-21(30)9-14(10-22(25)31)27(34)36-16-5-7-18-23(12-16)37-26(33)19(13-32)24(18)17-6-4-15(28)11-20(17)29/h4-7,9-12,24H,2-3,8,33H2,1H3
• InChIKey: GOVZAYLVPHEMDJ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.28
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (CID 19128376) is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is CCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(Cl)cc2Cl)cc1Cl.

What is the InChIKey of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

The InChIKey is GOVZAYLVPHEMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl4N2O4/c1-2-3-8-35-25-21(30)9-14(10-22(25)31)27(34)36-16-5-7-18-23(12-16)37-26(33)19(13-32)24(18)17-6-4-15(28)11-20(17)29/h4-7,9-12,24H,2-3,8,33H2,1H3.

What are the key properties of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate has a molecular weight of 578.28 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is sourced from PubChem (CID 19128376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).