3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate

C27H27NO5 — CID 138964270

IUPAC3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate
SMILESCOC(=O)C(/C=C/c1ccccc1)(C(=O)OC(C)(C)C)n1cc(-c2ccccc2)ccc1=O
InChIInChI=1S/C27H27NO5/c1-26(2,3)33-25(31)27(24(30)32-4,18-17-20-11-7-5-8-12-20)28-19-22(15-16-23(28)29)21-13-9-6-10-14-21/h5-19H,1-4H3/b18-17+
InChIKeyJDVNJGLMNPAQBM-ISLYRVAYSA-N
MW445.52 g/mol
LogP4.44
Rot. Bonds6

About 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate

3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate (PubChem CID 138964270) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate
PubChem CID138964270
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate
SMILESCOC(=O)C(/C=C/c1ccccc1)(C(=O)OC(C)(C)C)n1cc(-c2ccccc2)ccc1=O
InChIInChI=1S/C27H27NO5/c1-26(2,3)33-25(31)27(24(30)32-4,18-17-20-11-7-5-8-12-20)28-19-22(15-16-23(28)29)21-13-9-6-10-14-21/h5-19H,1-4H3/b18-17+
InChIKeyJDVNJGLMNPAQBM-ISLYRVAYSA-N
XLogP4.44
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-methyl (2R,3R)-3-anilino-2-hydroxy-2-[(E)-2-phenylethenyl]butanedioate
CID 53355954
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
methyl 2,2-dimethylpropanoate;styrene
CID 144999518
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 23002661
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
(E)-2,2-dimethyl-4-(4-phenylphenyl)but-3-enenitrile
CID 146167998
(2-methoxy-2-oxo-1,1-diphenylethyl) 3-phenylprop-2-enoate
CID 75086298
tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate
CID 11195611
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
3,3-dimethylbut-1-enylbenzene;1,2-xylene
CID 173385889

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate (CID 138964270) is 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate is COC(=O)C(/C=C/c1ccccc1)(C(=O)OC(C)(C)C)n1cc(-c2ccccc2)ccc1=O.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate?
The InChIKey is JDVNJGLMNPAQBM-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-26(2,3)33-25(31)27(24(30)32-4,18-17-20-11-7-5-8-12-20)28-19-22(15-16-23(28)29)21-13-9-6-10-14-21/h5-19H,1-4H3/b18-17+.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate?
3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate has a molecular weight of 445.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(2-oxo-5-phenyl-1-pyridinyl)-2-[(E)-2-phenylethenyl]propanedioate is sourced from PubChem (CID 138964270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).