N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide

C25H19ClN2O3 — CID 1213657

About N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide

N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 1213657) has the molecular formula C25H19ClN2O3 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 1213657
• Molecular Formula: C25H19ClN2O3
• Molecular Weight: 430.89 g/mol
• Exact Mass: 430.11
• IUPAC Name: N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
• SMILES: CCc1ccc2oc(-c3cc(NC(=O)c4oc5ccccc5c4C)ccc3Cl)nc2c1
• InChI: InChI=1S/C25H19ClN2O3/c1-3-15-8-11-22-20(12-15)28-25(31-22)18-13-16(9-10-19(18)26)27-24(29)23-14(2)17-6-4-5-7-21(17)30-23/h4-13H,3H2,1-2H3,(H,27,29)
• InChIKey: BYWREFXPDHPROC-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.89
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide (CID 1213657) is N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide is CCc1ccc2oc(-c3cc(NC(=O)c4oc5ccccc5c4C)ccc3Cl)nc2c1.

What is the InChIKey of N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is BYWREFXPDHPROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3/c1-3-15-8-11-22-20(12-15)28-25(31-22)18-13-16(9-10-19(18)26)27-24(29)23-14(2)17-6-4-5-7-21(17)30-23/h4-13H,3H2,1-2H3,(H,27,29).

What are the key properties of N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide?

N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1213657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).