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

C34H28Cl2N2O5 — CID 19126357

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate (PubChem CID 19126357) has the molecular formula C34H28Cl2N2O5 and a molecular weight of 615.51 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate
• PubChem CID: 19126357
• Molecular Formula: C34H28Cl2N2O5
• Molecular Weight: 615.51 g/mol
• Exact Mass: 614.14
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate
• SMILES: CCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1
• InChI: InChI=1S/C34H28Cl2N2O5/c1-2-3-15-40-26-6-4-5-22(16-26)34(39)42-27-13-14-28-31(18-27)43-33(38)29(19-37)32(28)21-8-11-25(12-9-21)41-20-23-7-10-24(35)17-30(23)36/h4-14,16-18,32H,2-3,15,20,38H2,1H3
• InChIKey: AJDUBDVIXLVUPA-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.51
LogP ≤ 5	8.19
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-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate (CID 19126357) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate is CCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1.

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

The InChIKey is AJDUBDVIXLVUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N2O5/c1-2-3-15-40-26-6-4-5-22(16-26)34(39)42-27-13-14-28-31(18-27)43-33(38)29(19-37)32(28)21-8-11-25(12-9-21)41-20-23-7-10-24(35)17-30(23)36/h4-14,16-18,32H,2-3,15,20,38H2,1H3.

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate has a molecular weight of 615.51 g/mol, XLogP of 8.19, 10 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-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate is sourced from PubChem (CID 19126357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).