(2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C25H27NO6 — CID 6667353

IUPAC(2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccccc2O)=C[C@@H](c2coc3ccccc23)[C@H]1CCCO
InChIInChI=1S/C25H27NO6/c1-2-30-25-17(9-7-13-27)18(19-15-31-22-12-6-3-8-16(19)22)14-23(32-25)24(29)26-20-10-4-5-11-21(20)28/h3-6,8,10-12,14-15,17-18,25,27-28H,2,7,9,13H2,1H3,(H,26,29)/t17-,18-,25+/m1/s1
InChIKeyZOUZOPBJBGDVDR-GAKIBJFNSA-N
MW437.49 g/mol
LogP4.53
Rot. Bonds8

About (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667353) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667353
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccccc2O)=C[C@@H](c2coc3ccccc23)[C@H]1CCCO
InChIInChI=1S/C25H27NO6/c1-2-30-25-17(9-7-13-27)18(19-15-31-22-12-6-3-8-16(19)22)14-23(32-25)24(29)26-20-10-4-5-11-21(20)28/h3-6,8,10-12,14-15,17-18,25,27-28H,2,7,9,13H2,1H3,(H,26,29)/t17-,18-,25+/m1/s1
InChIKeyZOUZOPBJBGDVDR-GAKIBJFNSA-N
XLogP4.53
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667353) is (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)Nc2ccccc2O)=C[C@@H](c2coc3ccccc23)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ZOUZOPBJBGDVDR-GAKIBJFNSA-N. The full InChI is InChI=1S/C25H27NO6/c1-2-30-25-17(9-7-13-27)18(19-15-31-22-12-6-3-8-16(19)22)14-23(32-25)24(29)26-20-10-4-5-11-21(20)28/h3-6,8,10-12,14-15,17-18,25,27-28H,2,7,9,13H2,1H3,(H,26,29)/t17-,18-,25+/m1/s1.
What are the key properties of (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 437.49 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1-benzofuran-3-yl)-2-ethoxy-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).