3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide

C32H33NO4 — CID 157278603

IUPAC3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Cc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C32H33NO4/c34-28(17-22-3-1-4-26(16-22)31(35)33-21-30-5-2-11-36-30)10-12-37-29-8-6-27(7-9-29)32-18-23-13-24(19-32)15-25(14-23)20-32/h1-12,16,23-25H,13-15,17-21H2,(H,33,35)/b12-10+
InChIKeyAZJXNASYWWRICU-ZRDIBKRKSA-N
MW495.62 g/mol
LogP6.38
Rot. Bonds9

About 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide

3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 157278603) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID157278603
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Cc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C32H33NO4/c34-28(17-22-3-1-4-26(16-22)31(35)33-21-30-5-2-11-36-30)10-12-37-29-8-6-27(7-9-29)32-18-23-13-24(19-32)15-25(14-23)20-32/h1-12,16,23-25H,13-15,17-21H2,(H,33,35)/b12-10+
InChIKeyAZJXNASYWWRICU-ZRDIBKRKSA-N
XLogP6.38
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]adamantane-1-carboxamide
CID 60532837
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
N-(furan-2-ylmethyl)-3-(methoxymethyl)benzamide
CID 35808973
N-(furan-2-ylmethyl)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 46055949
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
3-[(cyclobutanecarbonylamino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 71890389
3-N-(furan-2-ylmethyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109053943
N-(furan-2-ylmethyl)-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]benzamide
CID 122147373
N-(furan-2-ylmethyl)-3-[[3-(hydroxymethyl)phenoxy]methyl]benzamide
CID 111770257
3-[(4-cyclohexylbutanoylamino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 55878034
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 43921245
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-2,5-dimethylthiophene-3-carboxamide
CID 55877532

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide (CID 157278603) is 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide is O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Cc1cccc(C(=O)NCc2ccco2)c1.
What is the InChIKey of 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is AZJXNASYWWRICU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C32H33NO4/c34-28(17-22-3-1-4-26(16-22)31(35)33-21-30-5-2-11-36-30)10-12-37-29-8-6-27(7-9-29)32-18-23-13-24(19-32)15-25(14-23)20-32/h1-12,16,23-25H,13-15,17-21H2,(H,33,35)/b12-10+.
What are the key properties of 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide?
3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 495.62 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 157278603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).