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

C36H30Cl4N2O6 — CID 19130080

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (PubChem CID 19130080) has the molecular formula C36H30Cl4N2O6 and a molecular weight of 728.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• PubChem CID: 19130080
• Molecular Formula: C36H30Cl4N2O6
• Molecular Weight: 728.46 g/mol
• Exact Mass: 726.09
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• SMILES: CCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)cc1Cl
• InChI: InChI=1S/C36H30Cl4N2O6/c1-3-5-12-45-34-28(39)13-22(14-29(34)40)36(43)47-24-9-10-25-31(17-24)48-35(42)26(18-41)33(25)20-7-11-30(32(15-20)44-4-2)46-19-21-6-8-23(37)16-27(21)38/h6-11,13-17,33H,3-5,12,19,42H2,1-2H3
• InChIKey: OZWKTRFMNHWQTA-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.46
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (CID 19130080) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is CCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)cc1Cl.

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

The InChIKey is OZWKTRFMNHWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl4N2O6/c1-3-5-12-45-34-28(39)13-22(14-29(34)40)36(43)47-24-9-10-25-31(17-24)48-35(42)26(18-41)33(25)20-7-11-30(32(15-20)44-4-2)46-19-21-6-8-23(37)16-27(21)38/h6-11,13-17,33H,3-5,12,19,42H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate has a molecular weight of 728.46 g/mol, XLogP of 9.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is sourced from PubChem (CID 19130080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).