N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide

C15H13F2N3O4 — CID 174262503

IUPACN-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide
SMILES[H]/N=C(\C)C(C=O)C(=O)Nc1ccc(OC(F)F)c(-c2ncco2)c1
InChIInChI=1S/C15H13F2N3O4/c1-8(18)11(7-21)13(22)20-9-2-3-12(24-15(16)17)10(6-9)14-19-4-5-23-14/h2-7,11,15,18H,1H3,(H,20,22)/b18-8+
InChIKeyMGMUCNMGXVGRSR-QGMBQPNBSA-N
MW337.28 g/mol
LogP2.74
Rot. Bonds7

About N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide

N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide (PubChem CID 174262503) has the molecular formula C15H13F2N3O4 and a molecular weight of 337.28 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide
PubChem CID174262503
Molecular FormulaC15H13F2N3O4
Molecular Weight337.28 g/mol
Exact Mass337.09
IUPAC NameN-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide
SMILES[H]/N=C(\C)C(C=O)C(=O)Nc1ccc(OC(F)F)c(-c2ncco2)c1
InChIInChI=1S/C15H13F2N3O4/c1-8(18)11(7-21)13(22)20-9-2-3-12(24-15(16)17)10(6-9)14-19-4-5-23-14/h2-7,11,15,18H,1H3,(H,20,22)/b18-8+
InChIKeyMGMUCNMGXVGRSR-QGMBQPNBSA-N
XLogP2.74
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide (CID 174262503) is N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide is [H]/N=C(\C)C(C=O)C(=O)Nc1ccc(OC(F)F)c(-c2ncco2)c1.
What is the InChIKey of N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide?
The InChIKey is MGMUCNMGXVGRSR-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13F2N3O4/c1-8(18)11(7-21)13(22)20-9-2-3-12(24-15(16)17)10(6-9)14-19-4-5-23-14/h2-7,11,15,18H,1H3,(H,20,22)/b18-8+.
What are the key properties of N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide?
N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide has a molecular weight of 337.28 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-(1,3-oxazol-2-yl)phenyl]-2-formyl-3-iminobutanamide is sourced from PubChem (CID 174262503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).