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

C26H29NO5 — CID 11812138

IUPACpropyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate
SMILESCCCOC(=O)CC(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C26H29NO5/c1-3-11-31-24(29)12-17(2)19-13-22(28)25-21-16-27(15-18-7-5-4-6-8-18)10-9-20(21)26(30)32-23(25)14-19/h4-8,13-14,17,28H,3,9-12,15-16H2,1-2H3
InChIKeyIDDJJRWKKRQAIF-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.50
Rot. Bonds7

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

propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate (PubChem CID 11812138) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate.

Molecular Properties

Compound Namepropyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate
PubChem CID11812138
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Namepropyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate
SMILESCCCOC(=O)CC(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C26H29NO5/c1-3-11-31-24(29)12-17(2)19-13-22(28)25-21-16-27(15-18-7-5-4-6-8-18)10-9-20(21)26(30)32-23(25)14-19/h4-8,13-14,17,28H,3,9-12,15-16H2,1-2H3
InChIKeyIDDJJRWKKRQAIF-UHFFFAOYSA-N
XLogP4.50
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate?
The IUPAC name of propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate (CID 11812138) is propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate.
What is the SMILES notation for propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate?
The canonical SMILES for propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate is CCCOC(=O)CC(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3.
What is the InChIKey of propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate?
The InChIKey is IDDJJRWKKRQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-3-11-31-24(29)12-17(2)19-13-22(28)25-21-16-27(15-18-7-5-4-6-8-18)10-9-20(21)26(30)32-23(25)14-19/h4-8,13-14,17,28H,3,9-12,15-16H2,1-2H3.
What are the key properties of propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate?
propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate has a molecular weight of 435.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate is sourced from PubChem (CID 11812138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).