6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one

C18H23ClNO3+ — CID 7481594

IUPAC6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCCc1c(C)c2cc(Cl)c(O)c(C[NH+]3CCCCC3)c2oc1=O
InChIInChI=1S/C18H22ClNO3/c1-3-12-11(2)13-9-15(19)16(21)14(17(13)23-18(12)22)10-20-7-5-4-6-8-20/h9,21H,3-8,10H2,1-2H3/p+1
InChIKeyOUOQGRXLGNBUQE-UHFFFAOYSA-O
MW336.84 g/mol
LogP2.59
Rot. Bonds3

About 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one

6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one (PubChem CID 7481594) has the molecular formula C18H23ClNO3+ and a molecular weight of 336.84 g/mol. Its IUPAC name is 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
PubChem CID7481594
Molecular FormulaC18H23ClNO3+
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCCc1c(C)c2cc(Cl)c(O)c(C[NH+]3CCCCC3)c2oc1=O
InChIInChI=1S/C18H22ClNO3/c1-3-12-11(2)13-9-15(19)16(21)14(17(13)23-18(12)22)10-20-7-5-4-6-8-20/h9,21H,3-8,10H2,1-2H3/p+1
InChIKeyOUOQGRXLGNBUQE-UHFFFAOYSA-O
XLogP2.59
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481502
6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
6-chloro-3-hexyl-4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 4554965
6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one
CID 7499532
3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481667
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5429720
3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6077520
6-chloro-7-hydroxy-4-methyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 6929361
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
CID 6115523
6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
CID 29105398

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The IUPAC name of 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one (CID 7481594) is 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The canonical SMILES for 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one is CCc1c(C)c2cc(Cl)c(O)c(C[NH+]3CCCCC3)c2oc1=O.
What is the InChIKey of 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
The InChIKey is OUOQGRXLGNBUQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22ClNO3/c1-3-12-11(2)13-9-15(19)16(21)14(17(13)23-18(12)22)10-20-7-5-4-6-8-20/h9,21H,3-8,10H2,1-2H3/p+1.
What are the key properties of 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one?
6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one has a molecular weight of 336.84 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 7481594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).