[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C18H20N2O5 — CID 7561038

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H20N2O5/c1-4-5-16(22)19-14-8-6-13(7-9-14)15(21)10-24-18(23)17-11(2)20-25-12(17)3/h6-9H,4-5,10H2,1-3H3,(H,19,22)
InChIKeyBYPFLPWAGDPPCU-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.07
Rot. Bonds7

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7561038) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7561038
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H20N2O5/c1-4-5-16(22)19-14-8-6-13(7-9-14)15(21)10-24-18(23)17-11(2)20-25-12(17)3/h6-9H,4-5,10H2,1-3H3,(H,19,22)
InChIKeyBYPFLPWAGDPPCU-UHFFFAOYSA-N
XLogP3.07
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7561038) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2c(C)noc2C)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is BYPFLPWAGDPPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-4-5-16(22)19-14-8-6-13(7-9-14)15(21)10-24-18(23)17-11(2)20-25-12(17)3/h6-9H,4-5,10H2,1-3H3,(H,19,22).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7561038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).