tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate

C28H27F3N2O6 — CID 67119257

IUPACtert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESC=CCOC(=O)Cc1cnc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)nc1
InChIInChI=1S/C28H27F3N2O6/c1-5-12-37-22(34)13-17-14-32-25(33-15-17)18-6-9-20(10-7-18)38-16-19-8-11-21(28(29,30)31)24(35)23(19)26(36)39-27(2,3)4/h5-11,14-15,35H,1,12-13,16H2,2-4H3
InChIKeyPBPKSZYUALJAPW-UHFFFAOYSA-N
MW544.53 g/mol
LogP5.67
Rot. Bonds9

About tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate

tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 67119257) has the molecular formula C28H27F3N2O6 and a molecular weight of 544.53 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
PubChem CID67119257
Molecular FormulaC28H27F3N2O6
Molecular Weight544.53 g/mol
Exact Mass544.18
IUPAC Nametert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
SMILESC=CCOC(=O)Cc1cnc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)nc1
InChIInChI=1S/C28H27F3N2O6/c1-5-12-37-22(34)13-17-14-32-25(33-15-17)18-6-9-20(10-7-18)38-16-19-8-11-21(28(29,30)31)24(35)23(19)26(36)39-27(2,3)4/h5-11,14-15,35H,1,12-13,16H2,2-4H3
InChIKeyPBPKSZYUALJAPW-UHFFFAOYSA-N
XLogP5.67
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-hydroxy-6-[[4-[4-(methylsulfonylmethyl)phenyl]phenoxy]methyl]-3-(trifluoromethyl)benzoate
CID 90984419
2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid
CID 11584574
tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate
CID 67119139
tert-butyl 6-[[4-[acetyl(methyl)amino]phenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11662127
2-[2-(dimethylcarbamoyl)-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119246
2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119047
2-[3-cyano-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 11663682
tert-butyl 6-[[4-[2-formyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)benzoate
CID 86617414
methyl 2-[3-ethyl-4-[4-[[2-formyl-3-hydroxy-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetate
CID 86617408
tert-butyl 6-[[4-[cyclopropanecarbonyl(methyl)amino]-2-fluorophenoxy]methyl]-2-hydroxy-3-(trifluoromethyl)benzoate
CID 11712772
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
CID 133057270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate (CID 67119257) is tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate is C=CCOC(=O)Cc1cnc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)nc1.
What is the InChIKey of tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is PBPKSZYUALJAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O6/c1-5-12-37-22(34)13-17-14-32-25(33-15-17)18-6-9-20(10-7-18)38-16-19-8-11-21(28(29,30)31)24(35)23(19)26(36)39-27(2,3)4/h5-11,14-15,35H,1,12-13,16H2,2-4H3.
What are the key properties of tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate?
tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 544.53 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-6-[[4-[5-(2-oxo-2-prop-2-enoxyethyl)pyrimidin-2-yl]phenoxy]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 67119257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).