3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

C20H18F3NO4 — CID 142412704

IUPAC3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCOCC1
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)28-16-4-1-14(2-5-16)15-3-6-18-17(11-15)24(19(25)27-18)12-13-7-9-26-10-8-13/h1-6,11,13H,7-10,12H2
InChIKeyDYXXVLBCNMGPQG-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.59
Rot. Bonds4

About 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (PubChem CID 142412704) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
PubChem CID142412704
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCOCC1
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)28-16-4-1-14(2-5-16)15-3-6-18-17(11-15)24(19(25)27-18)12-13-7-9-26-10-8-13/h1-6,11,13H,7-10,12H2
InChIKeyDYXXVLBCNMGPQG-UHFFFAOYSA-N
XLogP4.59
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-[1-(4-Ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-fluoro-5-methyl-1,3-benzoxazol-2-one
CID 42598358
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
N-methyl-2-[2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70682775
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (CID 142412704) is 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1CC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The InChIKey is DYXXVLBCNMGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c21-20(22,23)28-16-4-1-14(2-5-16)15-3-6-18-17(11-15)24(19(25)27-18)12-13-7-9-26-10-8-13/h1-6,11,13H,7-10,12H2.
What are the key properties of 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one has a molecular weight of 393.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 142412704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).