4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride

C16H20ClNO2 — CID 86730529

IUPAC4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride
SMILESCc1c(/C=C/C2CC[NH2+]CC2)ccc2c1COC2=O.[Cl-]
InChIInChI=1S/C16H19NO2.ClH/c1-11-13(3-2-12-6-8-17-9-7-12)4-5-14-15(11)10-19-16(14)18;/h2-5,12,17H,6-10H2,1H3;1H/b3-2+;
InChIKeyQWFLUFAGYAXAGC-SQQVDAMQSA-N
MW293.79 g/mol
LogP-1.34
Rot. Bonds2

About 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride

4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride (PubChem CID 86730529) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride.

Molecular Properties

Compound Name4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride
PubChem CID86730529
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride
SMILESCc1c(/C=C/C2CC[NH2+]CC2)ccc2c1COC2=O.[Cl-]
InChIInChI=1S/C16H19NO2.ClH/c1-11-13(3-2-12-6-8-17-9-7-12)4-5-14-15(11)10-19-16(14)18;/h2-5,12,17H,6-10H2,1H3;1H/b3-2+;
InChIKeyQWFLUFAGYAXAGC-SQQVDAMQSA-N
XLogP-1.34
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206
4-cyclopropyl-5-ethenyl-3H-2-benzofuran-1-one
CID 66643947
4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]cyclohexane-1-carbaldehyde
CID 144885572
2-methyl-7-(2-piperidin-1-ium-4-ylethenyl)-3,1-benzoxazin-4-one
CID 123228405
2-methyl-7-[(E)-2-piperidin-1-ium-4-ylethenyl]-3,1-benzoxazin-4-one
CID 140650573
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride?
The IUPAC name of 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride (CID 86730529) is 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride.
What is the SMILES notation for 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride?
The canonical SMILES for 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride is Cc1c(/C=C/C2CC[NH2+]CC2)ccc2c1COC2=O.[Cl-].
What is the InChIKey of 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride?
The InChIKey is QWFLUFAGYAXAGC-SQQVDAMQSA-N. The full InChI is InChI=1S/C16H19NO2.ClH/c1-11-13(3-2-12-6-8-17-9-7-12)4-5-14-15(11)10-19-16(14)18;/h2-5,12,17H,6-10H2,1H3;1H/b3-2+;.
What are the key properties of 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride?
4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride has a molecular weight of 293.79 g/mol, XLogP of -1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride is sourced from PubChem (CID 86730529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).