N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H27NO7 — CID 5087233

IUPACN-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC(c2coc3ccccc3c2=O)CC(OCCOCCO)O1
InChIInChI=1S/C26H27NO7/c28-10-11-31-12-13-32-24-15-19(21-17-33-22-9-5-4-8-20(22)25(21)29)14-23(34-24)26(30)27-16-18-6-2-1-3-7-18/h1-9,14,17,19,24,28H,10-13,15-16H2,(H,27,30)
InChIKeyVJJDQPJNAIOVOI-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.85
Rot. Bonds10

About N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 5087233) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID5087233
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC NameN-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC(c2coc3ccccc3c2=O)CC(OCCOCCO)O1
InChIInChI=1S/C26H27NO7/c28-10-11-31-12-13-32-24-15-19(21-17-33-22-9-5-4-8-20(22)25(21)29)14-23(34-24)26(30)27-16-18-6-2-1-3-7-18/h1-9,14,17,19,24,28H,10-13,15-16H2,(H,27,30)
InChIKeyVJJDQPJNAIOVOI-UHFFFAOYSA-N
XLogP2.85
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 5087233) is N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=CC(c2coc3ccccc3c2=O)CC(OCCOCCO)O1.
What is the InChIKey of N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is VJJDQPJNAIOVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c28-10-11-31-12-13-32-24-15-19(21-17-33-22-9-5-4-8-20(22)25(21)29)14-23(34-24)26(30)27-16-18-6-2-1-3-7-18/h1-9,14,17,19,24,28H,10-13,15-16H2,(H,27,30).
What are the key properties of N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 5087233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).