5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one

C21H30N2O4 — CID 18184746

IUPAC5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1nn(-c2ccc(OC3CC(C)(C)CC(C)(C)C3)cc2)c(=O)o1
InChIInChI=1S/C21H30N2O4/c1-14(2)25-18-22-23(19(24)27-18)15-7-9-16(10-8-15)26-17-11-20(3,4)13-21(5,6)12-17/h7-10,14,17H,11-13H2,1-6H3
InChIKeyYWTSKTYIULUFJH-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.60
Rot. Bonds5

About 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one

5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one (PubChem CID 18184746) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one
PubChem CID18184746
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1nn(-c2ccc(OC3CC(C)(C)CC(C)(C)C3)cc2)c(=O)o1
InChIInChI=1S/C21H30N2O4/c1-14(2)25-18-22-23(19(24)27-18)15-7-9-16(10-8-15)26-17-11-20(3,4)13-21(5,6)12-17/h7-10,14,17H,11-13H2,1-6H3
InChIKeyYWTSKTYIULUFJH-UHFFFAOYSA-N
XLogP4.60
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one (CID 18184746) is 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one is CC(C)Oc1nn(-c2ccc(OC3CC(C)(C)CC(C)(C)C3)cc2)c(=O)o1.
What is the InChIKey of 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is YWTSKTYIULUFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(2)25-18-22-23(19(24)27-18)15-7-9-16(10-8-15)26-17-11-20(3,4)13-21(5,6)12-17/h7-10,14,17H,11-13H2,1-6H3.
What are the key properties of 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one?
5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 374.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-3-[4-(3,3,5,5-tetramethylcyclohexyl)oxyphenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 18184746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).