methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate

C23H28F2N2O7 — CID 174982837

About methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate

methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 174982837) has the molecular formula C23H28F2N2O7 and a molecular weight of 482.48 g/mol. Its IUPAC name is methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
• PubChem CID: 174982837
• Molecular Formula: C23H28F2N2O7
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.19
• IUPAC Name: methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H28F2N2O7/c1-12(26-22(29)34-23(2,3)4)18-17(20(28)30-5)27-19(33-18)14-8-9-15(32-21(24)25)16(10-14)31-11-13-6-7-13/h8-10,12-13,21H,6-7,11H2,1-5H3,(H,26,29)
• InChIKey: AOXHMXDJUDRMHE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate (CID 174982837) is methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate is COC(=O)c1nc(-c2ccc(OC(F)F)c(OCC3CC3)c2)oc1C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?

The InChIKey is AOXHMXDJUDRMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O7/c1-12(26-22(29)34-23(2,3)4)18-17(20(28)30-5)27-19(33-18)14-8-9-15(32-21(24)25)16(10-14)31-11-13-6-7-13/h8-10,12-13,21H,6-7,11H2,1-5H3,(H,26,29).

What are the key properties of methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?

methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 174982837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).