[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C33H22ClFN2O5 — CID 19129745

About [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129745) has the molecular formula C33H22ClFN2O5 and a molecular weight of 581.00 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129745
• Molecular Formula: C33H22ClFN2O5
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.12
• IUPAC Name: [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3F)c2)oc2ccc(Cl)cc12
• InChI: InChI=1S/C33H22ClFN2O5/c1-18-25-14-21(34)9-12-28(25)41-31(18)33(38)40-23-10-11-24-29(15-23)42-32(37)26(16-36)30(24)19-6-4-7-22(13-19)39-17-20-5-2-3-8-27(20)35/h2-15,30H,17,37H2,1H3
• InChIKey: RAGVNVLULNOIAR-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	7.55
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-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 19129745) is [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3F)c2)oc2ccc(Cl)cc12.

What is the InChIKey of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is RAGVNVLULNOIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClFN2O5/c1-18-25-14-21(34)9-12-28(25)41-31(18)33(38)40-23-10-11-24-29(15-23)42-32(37)26(16-36)30(24)19-6-4-7-22(13-19)39-17-20-5-2-3-8-27(20)35/h2-15,30H,17,37H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 581.00 g/mol, XLogP of 7.55, 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-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).