3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one

C19H16F3N3O4 — CID 162570651

IUPAC3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one
SMILESCc1nnc(CCn2c(=O)oc3ccc(C4=CC=C(OC(F)(F)F)CC4)cc32)o1
InChIInChI=1S/C19H16F3N3O4/c1-11-23-24-17(27-11)8-9-25-15-10-13(4-7-16(15)28-18(25)26)12-2-5-14(6-3-12)29-19(20,21)22/h2,4-5,7,10H,3,6,8-9H2,1H3
InChIKeyWLOXHOJAYFFCDU-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.13
Rot. Bonds5

About 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one

3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one (PubChem CID 162570651) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one
PubChem CID162570651
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one
SMILESCc1nnc(CCn2c(=O)oc3ccc(C4=CC=C(OC(F)(F)F)CC4)cc32)o1
InChIInChI=1S/C19H16F3N3O4/c1-11-23-24-17(27-11)8-9-25-15-10-13(4-7-16(15)28-18(25)26)12-2-5-14(6-3-12)29-19(20,21)22/h2,4-5,7,10H,3,6,8-9H2,1H3
InChIKeyWLOXHOJAYFFCDU-UHFFFAOYSA-N
XLogP4.13
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one (CID 162570651) is 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one is Cc1nnc(CCn2c(=O)oc3ccc(C4=CC=C(OC(F)(F)F)CC4)cc32)o1.
What is the InChIKey of 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one?
The InChIKey is WLOXHOJAYFFCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-11-23-24-17(27-11)8-9-25-15-10-13(4-7-16(15)28-18(25)26)12-2-5-14(6-3-12)29-19(20,21)22/h2,4-5,7,10H,3,6,8-9H2,1H3.
What are the key properties of 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one?
3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one has a molecular weight of 407.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 162570651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).