6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one

C19H24ClNO3 — CID 111113877

IUPAC6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CN3CCC(C(C)O)CC3)c2cc1Cl
InChIInChI=1S/C19H24ClNO3/c1-3-13-8-18-16(10-17(13)20)15(9-19(23)24-18)11-21-6-4-14(5-7-21)12(2)22/h8-10,12,14,22H,3-7,11H2,1-2H3
InChIKeyCGFUHRJZAKIZPK-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.60
Rot. Bonds4

About 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one

6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one (PubChem CID 111113877) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
PubChem CID111113877
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CN3CCC(C(C)O)CC3)c2cc1Cl
InChIInChI=1S/C19H24ClNO3/c1-3-13-8-18-16(10-17(13)20)15(9-19(23)24-18)11-21-6-4-14(5-7-21)12(2)22/h8-10,12,14,22H,3-7,11H2,1-2H3
InChIKeyCGFUHRJZAKIZPK-UHFFFAOYSA-N
XLogP3.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 111543770
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
CID 55470792
4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 55355688
1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42926322
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 55351153
1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one
CID 110020186
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate
CID 42925754
1-[1-[(2-chloro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111824353
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one
CID 99802605

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one (CID 111113877) is 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one is CCc1cc2oc(=O)cc(CN3CCC(C(C)O)CC3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one?
The InChIKey is CGFUHRJZAKIZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-3-13-8-18-16(10-17(13)20)15(9-19(23)24-18)11-21-6-4-14(5-7-21)12(2)22/h8-10,12,14,22H,3-7,11H2,1-2H3.
What are the key properties of 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one?
6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one has a molecular weight of 349.86 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 111113877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).