5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one

C27H23ClN4O4 — CID 175374610

About 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one

5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one (PubChem CID 175374610) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one
• PubChem CID: 175374610
• Molecular Formula: C27H23ClN4O4
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.14
• IUPAC Name: 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one
• SMILES: NC(=Cc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1)C1CCC(=O)N1
• InChI: InChI=1S/C27H23ClN4O4/c28-26-17(16-5-8-23-24(14-16)35-11-10-34-23)2-1-3-21(26)31-27-18-12-15(4-7-22(18)36-32-27)13-19(29)20-6-9-25(33)30-20/h1-5,7-8,12-14,20H,6,9-11,29H2,(H,30,33)(H,31,32)
• InChIKey: VERCOYXKYGJKKY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 111.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one?

The IUPAC name of 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one (CID 175374610) is 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one?

The canonical SMILES for 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one is NC(=Cc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1)C1CCC(=O)N1.

What is the InChIKey of 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one?

The InChIKey is VERCOYXKYGJKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c28-26-17(16-5-8-23-24(14-16)35-11-10-34-23)2-1-3-21(26)31-27-18-12-15(4-7-22(18)36-32-27)13-19(29)20-6-9-25(33)30-20/h1-5,7-8,12-14,20H,6,9-11,29H2,(H,30,33)(H,31,32).

What are the key properties of 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one?

5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one has a molecular weight of 502.96 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-amino-2-[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-5-yl]ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 175374610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).