[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate

C35H30Cl2N2O6 — CID 19127396

About [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate (PubChem CID 19127396) has the molecular formula C35H30Cl2N2O6 and a molecular weight of 645.54 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate
• PubChem CID: 19127396
• Molecular Formula: C35H30Cl2N2O6
• Molecular Weight: 645.54 g/mol
• Exact Mass: 644.15
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate
• SMILES: CCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)c1
• InChI: InChI=1S/C35H30Cl2N2O6/c1-3-4-14-42-25-7-5-6-22(15-25)35(40)44-26-11-12-27-31(18-26)45-34(39)28(19-38)33(27)21-9-13-30(32(16-21)41-2)43-20-23-8-10-24(36)17-29(23)37/h5-13,15-18,33H,3-4,14,20,39H2,1-2H3
• InChIKey: PRAXJKNNLYWHTA-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	8.20
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-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate (CID 19127396) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate is CCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)c1.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate?

The InChIKey is PRAXJKNNLYWHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2N2O6/c1-3-4-14-42-25-7-5-6-22(15-25)35(40)44-26-11-12-27-31(18-26)45-34(39)28(19-38)33(27)21-9-13-30(32(16-21)41-2)43-20-23-8-10-24(36)17-29(23)37/h5-13,15-18,33H,3-4,14,20,39H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate has a molecular weight of 645.54 g/mol, XLogP of 8.20, 11 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-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate is sourced from PubChem (CID 19127396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).