6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one

C24H21Cl2NO6 — CID 159214856

IUPAC6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one
SMILESO=c1cc(O)c2cc(Cl)ccc2o1.O=c1cc(OCC2CCCNC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C15H16ClNO3.C9H5ClO3/c16-11-3-4-13-12(6-11)14(7-15(18)20-13)19-9-10-2-1-5-17-8-10;10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h3-4,6-7,10,17H,1-2,5,8-9H2;1-4,11H
InChIKeyKQYAMDHLPWWTFN-UHFFFAOYSA-N
MW490.34 g/mol
LogP4.98
Rot. Bonds3

About 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one

6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one (PubChem CID 159214856) has the molecular formula C24H21Cl2NO6 and a molecular weight of 490.34 g/mol. Its IUPAC name is 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one
PubChem CID159214856
Molecular FormulaC24H21Cl2NO6
Molecular Weight490.34 g/mol
Exact Mass489.07
IUPAC Name6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one
SMILESO=c1cc(O)c2cc(Cl)ccc2o1.O=c1cc(OCC2CCCNC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C15H16ClNO3.C9H5ClO3/c16-11-3-4-13-12(6-11)14(7-15(18)20-13)19-9-10-2-1-5-17-8-10;10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h3-4,6-7,10,17H,1-2,5,8-9H2;1-4,11H
InChIKeyKQYAMDHLPWWTFN-UHFFFAOYSA-N
XLogP4.98
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
2-(piperidin-3-ylmethoxy)phenol;hydrochloride
CID 162016330
(3S)-3-[[4-chloro-2-(4-chloro-2-methoxyphenoxy)phenoxy]methyl]piperidine
CID 24774733
5-chloro-3-methyl-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119461945
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
4-(5-aminopentoxy)-6-chlorochromen-2-one
CID 11173576
3-[(2-chlorophenoxy)methyl]piperidine;hydrochloride
CID 45074918
3-[(4-chloro-2,6-dimethylphenoxy)methyl]piperidine
CID 15541141
3-[[4-(4-chlorophenyl)phenoxy]methyl]piperidine
CID 58992633
(3S)-3-[[4-chloro-2-(2-fluoro-6-methoxyphenoxy)phenoxy]methyl]piperidine
CID 24774735
3-[[4-chloro-2-(2-fluoro-6-methoxyphenoxy)phenoxy]methyl]piperidine
CID 68595995
[(3S)-piperidin-3-yl]methyl 4-chloropyridine-2-carboxylate
CID 86319363

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one?
The IUPAC name of 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one (CID 159214856) is 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one.
What is the SMILES notation for 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one?
The canonical SMILES for 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one is O=c1cc(O)c2cc(Cl)ccc2o1.O=c1cc(OCC2CCCNC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one?
The InChIKey is KQYAMDHLPWWTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3.C9H5ClO3/c16-11-3-4-13-12(6-11)14(7-15(18)20-13)19-9-10-2-1-5-17-8-10;10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h3-4,6-7,10,17H,1-2,5,8-9H2;1-4,11H.
What are the key properties of 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one?
6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one has a molecular weight of 490.34 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxychromen-2-one;6-chloro-4-(piperidin-3-ylmethoxy)chromen-2-one is sourced from PubChem (CID 159214856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).