1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate

C26H25F3N2O7 — CID 175161126

About 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate

1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate (PubChem CID 175161126) has the molecular formula C26H25F3N2O7 and a molecular weight of 534.49 g/mol. Its IUPAC name is 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate
• PubChem CID: 175161126
• Molecular Formula: C26H25F3N2O7
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.16
• IUPAC Name: 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OCc2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(C)N)c(F)c1
• InChI: InChI=1S/C26H25F3N2O7/c1-13(30)22-19(12-36-25(33)17-7-5-16(9-18(17)27)24(32)34-2)31-23(38-22)15-6-8-20(37-26(28)29)21(10-15)35-11-14-3-4-14/h5-10,13-14,26H,3-4,11-12,30H2,1-2H3
• InChIKey: BSTOSBVBSGPMDS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 123.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate?

The IUPAC name of 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate (CID 175161126) is 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate?

The canonical SMILES for 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCc2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(C)N)c(F)c1.

What is the InChIKey of 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate?

The InChIKey is BSTOSBVBSGPMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O7/c1-13(30)22-19(12-36-25(33)17-7-5-16(9-18(17)27)24(32)34-2)31-23(38-22)15-6-8-20(37-26(28)29)21(10-15)35-11-14-3-4-14/h5-10,13-14,26H,3-4,11-12,30H2,1-2H3.

What are the key properties of 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate?

1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate has a molecular weight of 534.49 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 175161126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).