3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid

C23H23NO5 — CID 11003733

IUPAC3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C23H23NO5/c1-14(9-21(26)27)16-10-19(25)22-18-13-24(12-15-5-3-2-4-6-15)8-7-17(18)23(28)29-20(22)11-16/h2-6,10-11,14,25H,7-9,12-13H2,1H3,(H,26,27)
InChIKeyAEYKGNJRGLWBMR-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.64
Rot. Bonds5

About 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid

3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid (PubChem CID 11003733) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid
PubChem CID11003733
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C23H23NO5/c1-14(9-21(26)27)16-10-19(25)22-18-13-24(12-15-5-3-2-4-6-15)8-7-17(18)23(28)29-20(22)11-16/h2-6,10-11,14,25H,7-9,12-13H2,1H3,(H,26,27)
InChIKeyAEYKGNJRGLWBMR-UHFFFAOYSA-N
XLogP3.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.64
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 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid?
The IUPAC name of 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid (CID 11003733) is 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid.
What is the SMILES notation for 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid?
The canonical SMILES for 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid is CC(CC(=O)O)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3.
What is the InChIKey of 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid?
The InChIKey is AEYKGNJRGLWBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14(9-21(26)27)16-10-19(25)22-18-13-24(12-15-5-3-2-4-6-15)8-7-17(18)23(28)29-20(22)11-16/h2-6,10-11,14,25H,7-9,12-13H2,1H3,(H,26,27).
What are the key properties of 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid?
3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid is sourced from PubChem (CID 11003733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).