tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane

C26H33NO3 — CID 143544823

IUPACtert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane
SMILESC/C=C\c1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)OC(C)(C)C)cc1)C2.CC
InChIInChI=1S/C24H27NO3.C2H6/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5;1-2/h6-14,16H,15H2,1-5H3;1-2H3/b7-6-;
InChIKeyANIJFOHZMCGGSE-NAFXZHHSSA-N
MW407.55 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane

tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane (PubChem CID 143544823) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane
PubChem CID143544823
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Nametert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane
SMILESC/C=C\c1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)OC(C)(C)C)cc1)C2.CC
InChIInChI=1S/C24H27NO3.C2H6/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5;1-2/h6-14,16H,15H2,1-5H3;1-2H3/b7-6-;
InChIKeyANIJFOHZMCGGSE-NAFXZHHSSA-N
XLogP6.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid
CID 159380281
tert-butyl 2-[4-(5-benzyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoate
CID 159897298
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
2-[4-[1-hydroxy-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]phenyl]-6-(4-methylphenyl)-3H-isoindol-1-one
CID 143544825
[[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate
CID 143544590
tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane
CID 143544659
tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
CID 170061360
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
CID 174465527
N-methyl-2-[3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindol-5-yl]-N-propan-2-ylacetamide
CID 149484178
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 67044953
ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate
CID 22767610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane?
The IUPAC name of tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane (CID 143544823) is tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane.
What is the SMILES notation for tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane?
The canonical SMILES for tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane is C/C=C\c1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)OC(C)(C)C)cc1)C2.CC.
What is the InChIKey of tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane?
The InChIKey is ANIJFOHZMCGGSE-NAFXZHHSSA-N. The full InChI is InChI=1S/C24H27NO3.C2H6/c1-6-7-17-8-9-19-15-25(22(26)21(19)14-17)20-12-10-18(11-13-20)16(2)23(27)28-24(3,4)5;1-2/h6-14,16H,15H2,1-5H3;1-2H3/b7-6-;.
What are the key properties of tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane?
tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane has a molecular weight of 407.55 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-oxo-5-[(Z)-prop-1-enyl]-1H-isoindol-2-yl]phenyl]propanoate;ethane is sourced from PubChem (CID 143544823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).