tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate

C22H25F2NO5 — CID 143091171

IUPACtert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate
SMILESCOC1=C(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cc(C)cc2F)C=CC(O)C=C1
InChIInChI=1S/C22H25F2NO5/c1-13-10-15(23)20(16(24)11-13)21(28)25(12-19(27)30-22(2,3)4)17-8-6-14(26)7-9-18(17)29-5/h6-11,14,26H,12H2,1-5H3
InChIKeyLRWGLOXHEXOEOS-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate

tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate (PubChem CID 143091171) has the molecular formula C22H25F2NO5 and a molecular weight of 421.44 g/mol. Its IUPAC name is tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate
PubChem CID143091171
Molecular FormulaC22H25F2NO5
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Nametert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate
SMILESCOC1=C(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cc(C)cc2F)C=CC(O)C=C1
InChIInChI=1S/C22H25F2NO5/c1-13-10-15(23)20(16(24)11-13)21(28)25(12-19(27)30-22(2,3)4)17-8-6-14(26)7-9-18(17)29-5/h6-11,14,26H,12H2,1-5H3
InChIKeyLRWGLOXHEXOEOS-UHFFFAOYSA-N
XLogP3.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
CID 59593408
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
CID 146885124
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
CID 59029413
tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
CID 59029264
tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 59029205
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
CID 59029180
tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate
CID 59029364
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
CID 59029218
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
CID 59029243
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate
CID 59029447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate (CID 143091171) is tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate is COC1=C(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cc(C)cc2F)C=CC(O)C=C1.
What is the InChIKey of tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate?
The InChIKey is LRWGLOXHEXOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO5/c1-13-10-15(23)20(16(24)11-13)21(28)25(12-19(27)30-22(2,3)4)17-8-6-14(26)7-9-18(17)29-5/h6-11,14,26H,12H2,1-5H3.
What are the key properties of tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate?
tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate has a molecular weight of 421.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate is sourced from PubChem (CID 143091171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).