3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride

C24H28ClNO5 — CID 23615729

IUPAC3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride
SMILESCC(O)N1CCCCC1.Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O.Cl
InChIInChI=1S/C17H12O4.C7H15NO.ClH/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11;1-7(9)8-5-3-2-4-6-8;/h2-9H,1H3,(H,19,20);7,9H,2-6H2,1H3;1H
InChIKeyZGRIJFSWONWWJV-UHFFFAOYSA-N
MW445.94 g/mol
LogP4.70
Rot. Bonds3

About 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride

3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride (PubChem CID 23615729) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride
PubChem CID23615729
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Name3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride
SMILESCC(O)N1CCCCC1.Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O.Cl
InChIInChI=1S/C17H12O4.C7H15NO.ClH/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11;1-7(9)8-5-3-2-4-6-8;/h2-9H,1H3,(H,19,20);7,9H,2-6H2,1H3;1H
InChIKeyZGRIJFSWONWWJV-UHFFFAOYSA-N
XLogP4.70
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070434
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 3070435
1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidine-4-carboxylic acid
CID 119166358
3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 13324430
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
2-hydroxy-3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propanoic acid
CID 166207623
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
8-[3-(1-aminoethyl)piperidine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 119595081
3-methyl-4-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)chromene-8-carboxylic acid
CID 46782248

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride?
The IUPAC name of 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride (CID 23615729) is 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride.
What is the SMILES notation for 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride?
The canonical SMILES for 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride is CC(O)N1CCCCC1.Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O.Cl.
What is the InChIKey of 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride?
The InChIKey is ZGRIJFSWONWWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4.C7H15NO.ClH/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11;1-7(9)8-5-3-2-4-6-8;/h2-9H,1H3,(H,19,20);7,9H,2-6H2,1H3;1H.
What are the key properties of 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride?
3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride has a molecular weight of 445.94 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid;1-piperidin-1-ylethanol;hydrochloride is sourced from PubChem (CID 23615729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).