2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride

C23H24ClNO5 — CID 18966

IUPAC2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+]3CCOCC3)cccc2c1=O.[Cl-]
InChIInChI=1S/C23H23NO5.ClH/c1-16-20(25)18-8-5-9-19(22(18)29-21(16)17-6-3-2-4-7-17)23(26)28-15-12-24-10-13-27-14-11-24;/h2-9H,10-15H2,1H3;1H
InChIKeyOQENDBITKXIGSD-UHFFFAOYSA-N
MW429.90 g/mol
LogP-1.16
Rot. Bonds5

About 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride

2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride (PubChem CID 18966) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
PubChem CID18966
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+]3CCOCC3)cccc2c1=O.[Cl-]
InChIInChI=1S/C23H23NO5.ClH/c1-16-20(25)18-8-5-9-19(22(18)29-21(16)17-6-3-2-4-7-17)23(26)28-15-12-24-10-13-27-14-11-24;/h2-9H,10-15H2,1H3;1H
InChIKeyOQENDBITKXIGSD-UHFFFAOYSA-N
XLogP-1.16
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Flavoxate
CID 3354
Flavoxate Hydrochloride
CID 441345
Terflavoxate
CID 135750
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CID 102220
8-(4-Acetylphenyl)-2-morpholin-4-ylchromen-4-one
CID 11710022
2-Morpholin-4-yl-8-styrylchromen-4-one
CID 11709748
methyl 3-(2-(morpholin-4-yl)-4-oxo-4H-chromen-7-yloxymethyl)-benzoate
CID 11552974
2-Morpholin-4-yl-8-phenylchromen-4-one;hydrochloride
CID 11957589
2-(Diethylamino)ethyl 4-oxo-2-phenyl-4H-1-benzopyran-8-acetate
CID 55750
Ethyl 3-methylflavone-8-carboxylate
CID 19972541
8-(2-Acetylphenyl)-2-morpholin-4-ylchromen-4-one
CID 11609954
1-(2-(3-Phenylpropanoyl)phenoxy)-3-(piperidin-1-yl)propan-2-yl acetate
CID 44421045

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride?
The IUPAC name of 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride (CID 18966) is 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride?
The canonical SMILES for 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride is Cc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+]3CCOCC3)cccc2c1=O.[Cl-].
What is the InChIKey of 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride?
The InChIKey is OQENDBITKXIGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5.ClH/c1-16-20(25)18-8-5-9-19(22(18)29-21(16)17-6-3-2-4-7-17)23(26)28-15-12-24-10-13-27-14-11-24;/h2-9H,10-15H2,1H3;1H.
What are the key properties of 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride?
2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride has a molecular weight of 429.90 g/mol, XLogP of -1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride is sourced from PubChem (CID 18966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).