methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate

C27H21FN4O3 — CID 166556438

About methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate

methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 166556438) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate
• PubChem CID: 166556438
• Molecular Formula: C27H21FN4O3
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.16
• IUPAC Name: methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate
• SMILES: COC(=O)c1cc(C2CC2)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
• InChI: InChI=1S/C27H21FN4O3/c1-32-14-29-31-25(32)22-13-19(28)8-9-20(22)16-4-3-5-17(10-16)26-30-23-12-18(27(33)34-2)11-21(15-6-7-15)24(23)35-26/h3-5,8-15H,6-7H2,1-2H3
• InChIKey: NCMOJGVSGMJYAW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate?

The IUPAC name of methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate (CID 166556438) is methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate.

What is the SMILES notation for methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate?

The canonical SMILES for methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(C2CC2)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1.

What is the InChIKey of methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate?

The InChIKey is NCMOJGVSGMJYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-32-14-29-31-25(32)22-13-19(28)8-9-20(22)16-4-3-5-17(10-16)26-30-23-12-18(27(33)34-2)11-21(15-6-7-15)24(23)35-26/h3-5,8-15H,6-7H2,1-2H3.

What are the key properties of methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate?

methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 166556438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).