[4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C18H20N2O5 — CID 102555852

IUPAC[4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)Oc1ccc(OC2CCCCNC2=O)cc1
InChIInChI=1S/C18H20N2O5/c1-11-16(12(2)25-20-11)18(22)24-14-8-6-13(7-9-14)23-15-5-3-4-10-19-17(15)21/h6-9,15H,3-5,10H2,1-2H3,(H,19,21)
InChIKeyKGUGMFDJAZNOGP-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.56
Rot. Bonds4

About [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 102555852) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID102555852
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)Oc1ccc(OC2CCCCNC2=O)cc1
InChIInChI=1S/C18H20N2O5/c1-11-16(12(2)25-20-11)18(22)24-14-8-6-13(7-9-14)23-15-5-3-4-10-19-17(15)21/h6-9,15H,3-5,10H2,1-2H3,(H,19,21)
InChIKeyKGUGMFDJAZNOGP-UHFFFAOYSA-N
XLogP2.56
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 102555852) is [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)Oc1ccc(OC2CCCCNC2=O)cc1.
What is the InChIKey of [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is KGUGMFDJAZNOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-16(12(2)25-20-11)18(22)24-14-8-6-13(7-9-14)23-15-5-3-4-10-19-17(15)21/h6-9,15H,3-5,10H2,1-2H3,(H,19,21).
What are the key properties of [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxoazepan-3-yl)oxyphenyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 102555852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).