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

C24H26ClNO3 — CID 55470792

IUPAC6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CN3CCC(OCc4ccccc4)CC3)c2cc1Cl
InChIInChI=1S/C24H26ClNO3/c1-2-18-12-23-21(14-22(18)25)19(13-24(27)29-23)15-26-10-8-20(9-11-26)28-16-17-6-4-3-5-7-17/h3-7,12-14,20H,2,8-11,15-16H2,1H3
InChIKeyUQTHFSHLIIGNRE-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.19
Rot. Bonds6

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

6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one (PubChem CID 55470792) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
PubChem CID55470792
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CN3CCC(OCc4ccccc4)CC3)c2cc1Cl
InChIInChI=1S/C24H26ClNO3/c1-2-18-12-23-21(14-22(18)25)19(13-24(27)29-23)15-26-10-8-20(9-11-26)28-16-17-6-4-3-5-7-17/h3-7,12-14,20H,2,8-11,15-16H2,1H3
InChIKeyUQTHFSHLIIGNRE-UHFFFAOYSA-N
XLogP5.19
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.19
H-Bond Donors ≤ 50
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-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 111543770
4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 55355688
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 55351153
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
1-O-benzyl 2-O-(6-chloro-4-ethyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4905568
2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 42978087

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one (CID 55470792) is 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one is CCc1cc2oc(=O)cc(CN3CCC(OCc4ccccc4)CC3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one?
The InChIKey is UQTHFSHLIIGNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-2-18-12-23-21(14-22(18)25)19(13-24(27)29-23)15-26-10-8-20(9-11-26)28-16-17-6-4-3-5-7-17/h3-7,12-14,20H,2,8-11,15-16H2,1H3.
What are the key properties of 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one?
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one has a molecular weight of 411.93 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 55470792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).