3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione

C20H16N2O7 — CID 57171979

IUPAC3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione
SMILESCOc1cc(CC2=C(c3ccc4nonc4c3)C(=O)OC2=O)cc(OC)c1OC
InChIInChI=1S/C20H16N2O7/c1-25-15-7-10(8-16(26-2)18(15)27-3)6-12-17(20(24)28-19(12)23)11-4-5-13-14(9-11)22-29-21-13/h4-5,7-9H,6H2,1-3H3
InChIKeyCWIWOBDLTCHWEV-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.33
Rot. Bonds6

About 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione

3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione (PubChem CID 57171979) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione
PubChem CID57171979
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione
SMILESCOc1cc(CC2=C(c3ccc4nonc4c3)C(=O)OC2=O)cc(OC)c1OC
InChIInChI=1S/C20H16N2O7/c1-25-15-7-10(8-16(26-2)18(15)27-3)6-12-17(20(24)28-19(12)23)11-4-5-13-14(9-11)22-29-21-13/h4-5,7-9H,6H2,1-3H3
InChIKeyCWIWOBDLTCHWEV-UHFFFAOYSA-N
XLogP2.33
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione
CID 122205259
3-phenyl-4-(3,4,5-trimethoxyphenyl)furan-2,5-dione
CID 46225317
3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 54164494
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 19364071
5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 19364131
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one
CID 70064061
2-methoxy-3-[(3,4,5-trimethoxyphenyl)methyl]quinoxaline
CID 141466082
3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one
CID 19364302
3,4-diphenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]pyrrole-2,5-dione
CID 141397575
5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde
CID 82410218
5-(4-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxylic acid
CID 151052799
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione (CID 57171979) is 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione is COc1cc(CC2=C(c3ccc4nonc4c3)C(=O)OC2=O)cc(OC)c1OC.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione?
The InChIKey is CWIWOBDLTCHWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-25-15-7-10(8-16(26-2)18(15)27-3)6-12-17(20(24)28-19(12)23)11-4-5-13-14(9-11)22-29-21-13/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione?
3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione has a molecular weight of 396.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione is sourced from PubChem (CID 57171979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).