tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate

C19H25NO4 — CID 102051609

IUPACtert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cncc(/C=C/C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H25NO4/c1-18(2,3)23-16(21)9-7-14-11-15(13-20-12-14)8-10-17(22)24-19(4,5)6/h7-13H,1-6H3/b9-7+,10-8+
InChIKeyXAHIMFQYKRQWMD-FIFLTTCUSA-N
MW331.41 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate

tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate (PubChem CID 102051609) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
PubChem CID102051609
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cncc(/C=C/C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H25NO4/c1-18(2,3)23-16(21)9-7-14-11-15(13-20-12-14)8-10-17(22)24-19(4,5)6/h7-13H,1-6H3/b9-7+,10-8+
InChIKeyXAHIMFQYKRQWMD-FIFLTTCUSA-N
XLogP3.79
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate
CID 68608642
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
methyl (Z)-3-(5-methyl-3-pyridinyl)prop-2-enoate
CID 45102648
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate
CID 139788524
tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
CID 118444801
methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 169479062
tert-butyl 3-pyrazin-2-ylprop-2-enoate
CID 72519066

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate (CID 102051609) is tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cncc(/C=C/C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate?
The InChIKey is XAHIMFQYKRQWMD-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)23-16(21)9-7-14-11-15(13-20-12-14)8-10-17(22)24-19(4,5)6/h7-13H,1-6H3/b9-7+,10-8+.
What are the key properties of tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate?
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate has a molecular weight of 331.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 102051609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).