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

C28H18Cl2N2O5 — CID 19126327

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate (PubChem CID 19126327) has the molecular formula C28H18Cl2N2O5 and a molecular weight of 533.37 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
• PubChem CID: 19126327
• Molecular Formula: C28H18Cl2N2O5
• Molecular Weight: 533.37 g/mol
• Exact Mass: 532.06
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2C1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C28H18Cl2N2O5/c29-18-6-3-17(23(30)12-18)15-35-19-7-4-16(5-8-19)26-21-10-9-20(36-28(33)24-2-1-11-34-24)13-25(21)37-27(32)22(26)14-31/h1-13,26H,15,32H2
• InChIKey: WNMLFRNQOMAMOI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.37
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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] furan-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate (CID 19126327) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2C1c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is WNMLFRNQOMAMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O5/c29-18-6-3-17(23(30)12-18)15-35-19-7-4-16(5-8-19)26-21-10-9-20(36-28(33)24-2-1-11-34-24)13-25(21)37-27(32)22(26)14-31/h1-13,26H,15,32H2.

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate has a molecular weight of 533.37 g/mol, XLogP of 6.60, 6 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] furan-2-carboxylate is sourced from PubChem (CID 19126327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).