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

C24H27NO4 — CID 55520069

IUPAC6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2c(CN3CCC(C(O)c4ccccc4)CC3)cc(=O)oc2cc1O
InChIInChI=1S/C24H27NO4/c1-2-16-12-20-19(13-23(27)29-22(20)14-21(16)26)15-25-10-8-18(9-11-25)24(28)17-6-4-3-5-7-17/h3-7,12-14,18,24,26,28H,2,8-11,15H2,1H3
InChIKeyUBMMNSAWDWBVMB-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.01
Rot. Bonds5

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

6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one (PubChem CID 55520069) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
PubChem CID55520069
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2c(CN3CCC(C(O)c4ccccc4)CC3)cc(=O)oc2cc1O
InChIInChI=1S/C24H27NO4/c1-2-16-12-20-19(13-23(27)29-22(20)14-21(16)26)15-25-10-8-18(9-11-25)24(28)17-6-4-3-5-7-17/h3-7,12-14,18,24,26,28H,2,8-11,15H2,1H3
InChIKeyUBMMNSAWDWBVMB-UHFFFAOYSA-N
XLogP4.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one (CID 55520069) is 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one is CCc1cc2c(CN3CCC(C(O)c4ccccc4)CC3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one?
The InChIKey is UBMMNSAWDWBVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-2-16-12-20-19(13-23(27)29-22(20)14-21(16)26)15-25-10-8-18(9-11-25)24(28)17-6-4-3-5-7-17/h3-7,12-14,18,24,26,28H,2,8-11,15H2,1H3.
What are the key properties of 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one has a molecular weight of 393.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 55520069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).