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

C24H26F3NO5 — CID 58851861

IUPAC3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCN1C(=O)OC(C(C)C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C24H26F3NO5/c1-5-28-19-12-16(14(4)10-18(19)22(13(2)3)32-23(28)31)17-11-15(7-9-21(29)30)6-8-20(17)33-24(25,26)27/h6,8,10-13,22H,5,7,9H2,1-4H3,(H,29,30)
InChIKeyNLZSYUNQMLEGKZ-UHFFFAOYSA-N
MW465.47 g/mol
LogP6.25
Rot. Bonds7

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

3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 58851861) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID58851861
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCCN1C(=O)OC(C(C)C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OC(F)(F)F)cc21
InChIInChI=1S/C24H26F3NO5/c1-5-28-19-12-16(14(4)10-18(19)22(13(2)3)32-23(28)31)17-11-15(7-9-21(29)30)6-8-20(17)33-24(25,26)27/h6,8,10-13,22H,5,7,9H2,1-4H3,(H,29,30)
InChIKeyNLZSYUNQMLEGKZ-UHFFFAOYSA-N
XLogP6.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid
CID 143435810
3-[3-[5-[2,2-dimethylpropanoyl(ethyl)amino]-4-ethyl-2-methylphenyl]-4-(trifluoromethoxy)phenyl]propanoic acid
CID 143435737
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
CID 11015109
3-[4-methoxy-3-(2-methoxy-4-methylphenyl)phenyl]propanoic acid
CID 167844333
3-[4-(1,1-difluoropropoxy)-3-(5-ethyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]quinolin-8-yl)phenyl]propanoic acid
CID 143435733
(2S)-2-[4-[difluoro(phosphanyl)methoxy]-3-(1-ethyl-4,6-dimethyl-2-oxo-3,4-dihydroquinolin-7-yl)phenyl]cyclopropane-1-carboxamide
CID 143435760
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 68583258
3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
CID 69346277

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid (CID 58851861) is 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid is CCN1C(=O)OC(C(C)C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OC(F)(F)F)cc21.
What is the InChIKey of 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is NLZSYUNQMLEGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-5-28-19-12-16(14(4)10-18(19)22(13(2)3)32-23(28)31)17-11-15(7-9-21(29)30)6-8-20(17)33-24(25,26)27/h6,8,10-13,22H,5,7,9H2,1-4H3,(H,29,30).
What are the key properties of 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid?
3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 465.47 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethyl-6-methyl-2-oxo-4-propan-2-yl-4H-3,1-benzoxazin-7-yl)-4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 58851861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).