3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C26H23N3O5 — CID 57293608

IUPAC3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nonc4c3)=C2Cc2cccc(N(C)C)c2)cc1
InChIInChI=1S/C26H23N3O5/c1-29(2)19-6-4-5-16(13-19)14-21-24(17-7-12-22-23(15-17)28-34-27-22)25(30)33-26(21,31)18-8-10-20(32-3)11-9-18/h4-13,15,31H,14H2,1-3H3
InChIKeyKHJWSFPGCOOHBD-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.70
Rot. Bonds6

About 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 57293608) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID57293608
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nonc4c3)=C2Cc2cccc(N(C)C)c2)cc1
InChIInChI=1S/C26H23N3O5/c1-29(2)19-6-4-5-16(13-19)14-21-24(17-7-12-22-23(15-17)28-34-27-22)25(30)33-26(21,31)18-8-10-20(32-3)11-9-18/h4-13,15,31H,14H2,1-3H3
InChIKeyKHJWSFPGCOOHBD-UHFFFAOYSA-N
XLogP3.70
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 57293608) is 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4nonc4c3)=C2Cc2cccc(N(C)C)c2)cc1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is KHJWSFPGCOOHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-29(2)19-6-4-5-16(13-19)14-21-24(17-7-12-22-23(15-17)28-34-27-22)25(30)33-26(21,31)18-8-10-20(32-3)11-9-18/h4-13,15,31H,14H2,1-3H3.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 457.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 57293608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).