4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one

C17H22NO3+ — CID 6953918

IUPAC4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCCc1cc(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12
InChIInChI=1S/C17H21NO3/c1-2-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-4-3-5-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3/p+1
InChIKeyXGIFIDQTIRRDOP-UHFFFAOYSA-O
MW288.37 g/mol
LogP1.63
Rot. Bonds3

About 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one

4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one (PubChem CID 6953918) has the molecular formula C17H22NO3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
PubChem CID6953918
Molecular FormulaC17H22NO3+
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCCc1cc(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12
InChIInChI=1S/C17H21NO3/c1-2-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-4-3-5-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3/p+1
InChIKeyXGIFIDQTIRRDOP-UHFFFAOYSA-O
XLogP1.63
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 6920052
3-hydroxy-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzo[c]chromen-6-one
CID 6309365
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
8-[[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]-4-ethyl-7-hydroxychromen-2-one
CID 125434475

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The IUPAC name of 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one (CID 6953918) is 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The canonical SMILES for 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one is CCc1cc(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12.
What is the InChIKey of 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The InChIKey is XGIFIDQTIRRDOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO3/c1-2-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-4-3-5-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3/p+1.
What are the key properties of 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one has a molecular weight of 288.37 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 6953918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).