4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C25H27NO5 — CID 3479328

IUPAC4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC(c2coc3ccccc23)CC(OCCCCO)O1
InChIInChI=1S/C25H27NO5/c27-12-6-7-13-29-24-15-19(21-17-30-22-11-5-4-10-20(21)22)14-23(31-24)25(28)26-16-18-8-2-1-3-9-18/h1-5,8-11,14,17,19,24,27H,6-7,12-13,15-16H2,(H,26,28)
InChIKeyVFZZHUJPXUZOFB-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.25
Rot. Bonds9

About 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3479328) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3479328
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC(c2coc3ccccc23)CC(OCCCCO)O1
InChIInChI=1S/C25H27NO5/c27-12-6-7-13-29-24-15-19(21-17-30-22-11-5-4-10-20(21)22)14-23(31-24)25(28)26-16-18-8-2-1-3-9-18/h1-5,8-11,14,17,19,24,27H,6-7,12-13,15-16H2,(H,26,28)
InChIKeyVFZZHUJPXUZOFB-UHFFFAOYSA-N
XLogP4.25
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23807523
N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 5087233
(2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667315
(2R,4R)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 24746706
(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669383
(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669381
(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672029
(2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669307
4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3658083
(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670394
(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669765
(2R,4R)-4-(1-benzofuran-3-yl)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669940

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 3479328) is 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=CC(c2coc3ccccc23)CC(OCCCCO)O1.
What is the InChIKey of 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is VFZZHUJPXUZOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c27-12-6-7-13-29-24-15-19(21-17-30-22-11-5-4-10-20(21)22)14-23(31-24)25(28)26-16-18-8-2-1-3-9-18/h1-5,8-11,14,17,19,24,27H,6-7,12-13,15-16H2,(H,26,28).
What are the key properties of 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3479328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).