1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate

C26H24F3NO7 — CID 3822436

IUPAC1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C26H24F3NO7/c1-25(2,3)37-24(33)30-13-7-10-18(30)23(32)35-16-11-12-17-19(14-16)36-22(26(27,28)29)21(20(17)31)34-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,18H,7,10,13H2,1-3H3
InChIKeyAGQSCEXNMKPBQY-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.91
Rot. Bonds4

About 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate (PubChem CID 3822436) has the molecular formula C26H24F3NO7 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate
PubChem CID3822436
Molecular FormulaC26H24F3NO7
Molecular Weight519.47 g/mol
Exact Mass519.15
IUPAC Name1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C26H24F3NO7/c1-25(2,3)37-24(33)30-13-7-10-18(30)23(32)35-16-11-12-17-19(14-16)36-22(26(27,28)29)21(20(17)31)34-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,18H,7,10,13H2,1-3H3
InChIKeyAGQSCEXNMKPBQY-UHFFFAOYSA-N
XLogP5.91
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 23880503
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
1-O-tert-butyl 2-O-[3-(nitrooxymethyl)phenyl] pyrrolidine-1,2-dicarboxylate
CID 59287490
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4904399
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3277960

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate (CID 3822436) is 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is AGQSCEXNMKPBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO7/c1-25(2,3)37-24(33)30-13-7-10-18(30)23(32)35-16-11-12-17-19(14-16)36-22(26(27,28)29)21(20(17)31)34-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,18H,7,10,13H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 519.47 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 3822436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).