3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid

C23H22F3NO5 — CID 68583120

IUPAC3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1-c1cc(C=CC(=O)O)ccc1OCC(F)(F)F)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C23H22F3NO5/c1-13-9-19-17(27(4)21(30)22(2,3)32-19)11-15(13)16-10-14(6-8-20(28)29)5-7-18(16)31-12-23(24,25)26/h5-11H,12H2,1-4H3,(H,28,29)
InChIKeyLLUVXPMIEMZRJX-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.83
Rot. Bonds5

About 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid

3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid (PubChem CID 68583120) has the molecular formula C23H22F3NO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
PubChem CID68583120
Molecular FormulaC23H22F3NO5
Molecular Weight449.43 g/mol
Exact Mass449.15
IUPAC Name3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1-c1cc(C=CC(=O)O)ccc1OCC(F)(F)F)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C23H22F3NO5/c1-13-9-19-17(27(4)21(30)22(2,3)32-19)11-15(13)16-10-14(6-8-20(28)29)5-7-18(16)31-12-23(24,25)26/h5-11H,12H2,1-4H3,(H,28,29)
InChIKeyLLUVXPMIEMZRJX-UHFFFAOYSA-N
XLogP4.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-[4-(1,1-difluoroethoxy)-3-(4,4,6-trimethyl-2-oxo-1,3-dihydroquinolin-7-yl)phenyl]prop-2-enoic acid
CID 89366919
(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154656084
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 115031198
3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990586
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221189
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid (CID 68583120) is 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid is Cc1cc2c(cc1-c1cc(C=CC(=O)O)ccc1OCC(F)(F)F)N(C)C(=O)C(C)(C)O2.
What is the InChIKey of 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The InChIKey is LLUVXPMIEMZRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5/c1-13-9-19-17(27(4)21(30)22(2,3)32-19)11-15(13)16-10-14(6-8-20(28)29)5-7-18(16)31-12-23(24,25)26/h5-11H,12H2,1-4H3,(H,28,29).
What are the key properties of 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid has a molecular weight of 449.43 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,4,7-tetramethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 68583120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).