[1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

C29H33F4N3O7 — CID 174982912

About [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate

[1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (PubChem CID 174982912) has the molecular formula C29H33F4N3O7 and a molecular weight of 611.59 g/mol. Its IUPAC name is [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• PubChem CID: 174982912
• Molecular Formula: C29H33F4N3O7
• Molecular Weight: 611.59 g/mol
• Exact Mass: 611.23
• IUPAC Name: [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
• SMILES: CC(C)(C)CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCCCCO)c2)nc1C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C29H33F4N3O7/c1-29(2,3)14-22(42-28(34)39)24-23(25(38)35-15-17-6-8-18(30)13-19(17)31)36-26(43-24)16-7-9-20(41-27(32)33)21(12-16)40-11-5-4-10-37/h6-9,12-13,22,27,37H,4-5,10-11,14-15H2,1-3H3,(H2,34,39)(H,35,38)
• InChIKey: LYVABUOCXGDPLY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 146.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The IUPAC name of [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate (CID 174982912) is [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate.

What is the SMILES notation for [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The canonical SMILES for [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is CC(C)(C)CC(OC(N)=O)c1oc(-c2ccc(OC(F)F)c(OCCCCO)c2)nc1C(=O)NCc1ccc(F)cc1F.

What is the InChIKey of [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

The InChIKey is LYVABUOCXGDPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N3O7/c1-29(2,3)14-22(42-28(34)39)24-23(25(38)35-15-17-6-8-18(30)13-19(17)31)36-26(43-24)16-7-9-20(41-27(32)33)21(12-16)40-11-5-4-10-37/h6-9,12-13,22,27,37H,4-5,10-11,14-15H2,1-3H3,(H2,34,39)(H,35,38).

What are the key properties of [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate?

[1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate has a molecular weight of 611.59 g/mol, XLogP of 5.88, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 174982912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).