2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

C25H26F3NO5 — CID 68582666

IUPAC2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCCN1C(=O)OC(C(C)C)c2cc(C)c(-c3cc(C4CC4C(=O)O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C25H26F3NO5/c1-5-29-20-11-15(13(4)8-19(20)22(12(2)3)33-24(29)32)17-9-14(16-10-18(16)23(30)31)6-7-21(17)34-25(26,27)28/h6-9,11-12,16,18,22H,5,10H2,1-4H3,(H,30,31)
InChIKeyYOAFFZSNJVWJDW-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.42
Rot. Bonds6

About 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid

2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 68582666) has the molecular formula C25H26F3NO5 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID68582666
Molecular FormulaC25H26F3NO5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCCN1C(=O)OC(C(C)C)c2cc(C)c(-c3cc(C4CC4C(=O)O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C25H26F3NO5/c1-5-29-20-11-15(13(4)8-19(20)22(12(2)3)33-24(29)32)17-9-14(16-10-18(16)23(30)31)6-7-21(17)34-25(26,27)28/h6-9,11-12,16,18,22H,5,10H2,1-4H3,(H,30,31)
InChIKeyYOAFFZSNJVWJDW-UHFFFAOYSA-N
XLogP6.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid (CID 68582666) is 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid is CCN1C(=O)OC(C(C)C)c2cc(C)c(-c3cc(C4CC4C(=O)O)ccc3OC(F)(F)F)cc21.
What is the InChIKey of 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YOAFFZSNJVWJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO5/c1-5-29-20-11-15(13(4)8-19(20)22(12(2)3)33-24(29)32)17-9-14(16-10-18(16)23(30)31)6-7-21(17)34-25(26,27)28/h6-9,11-12,16,18,22H,5,10H2,1-4H3,(H,30,31).
What are the key properties of 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid?
2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 477.48 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68582666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).