6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one

C18H22ClNO3 — CID 5397043

IUPAC6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCC[C@H]1CCCCN1Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIInChI=1S/C18H22ClNO3/c1-3-12-6-4-5-7-20(12)10-14-17(22)15(19)9-13-11(2)8-16(21)23-18(13)14/h8-9,12,22H,3-7,10H2,1-2H3/t12-/m0/s1
InChIKeyKOBRSAVGLLIUTE-LBPRGKRZSA-N
MW335.83 g/mol
LogP4.22
Rot. Bonds3

About 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one

6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 5397043) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID5397043
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCC[C@H]1CCCCN1Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIInChI=1S/C18H22ClNO3/c1-3-12-6-4-5-7-20(12)10-14-17(22)15(19)9-13-11(2)8-16(21)23-18(13)14/h8-9,12,22H,3-7,10H2,1-2H3/t12-/m0/s1
InChIKeyKOBRSAVGLLIUTE-LBPRGKRZSA-N
XLogP4.22
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one (CID 5397043) is 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one is CC[C@H]1CCCCN1Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12.
What is the InChIKey of 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is KOBRSAVGLLIUTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-3-12-6-4-5-7-20(12)10-14-17(22)15(19)9-13-11(2)8-16(21)23-18(13)14/h8-9,12,22H,3-7,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one?
6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 335.83 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5397043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).