3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione

C16H7ClN2O4 — CID 57144913

IUPAC3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione
SMILESO=C1OC(=O)C(c2ccc3nonc3c2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H7ClN2O4/c17-10-4-1-8(2-5-10)13-14(16(21)22-15(13)20)9-3-6-11-12(7-9)19-23-18-11/h1-7H
InChIKeyHSQNWXISPFJLDM-UHFFFAOYSA-N
MW326.70 g/mol
LogP2.87
Rot. Bonds2

About 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione

3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione (PubChem CID 57144913) has the molecular formula C16H7ClN2O4 and a molecular weight of 326.70 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione
PubChem CID57144913
Molecular FormulaC16H7ClN2O4
Molecular Weight326.70 g/mol
Exact Mass326.01
IUPAC Name3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione
SMILESO=C1OC(=O)C(c2ccc3nonc3c2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H7ClN2O4/c17-10-4-1-8(2-5-10)13-14(16(21)22-15(13)20)9-3-6-11-12(7-9)19-23-18-11/h1-7H
InChIKeyHSQNWXISPFJLDM-UHFFFAOYSA-N
XLogP2.87
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,1,3-benzothiadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione
CID 56998674
3-(2,1,3-benzoxadiazol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2,5-dione
CID 57171979
3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138
1,4-bis(4-chlorophenyl)furo[3,4-c]furan-3,6-dione
CID 12695053
1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one
CID 157390114
3-(4-chlorophenyl)-4-methoxy-5-methylidenefuran-2-one
CID 71626990
S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate
CID 2821826
(3Z)-5-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]furan-2-one
CID 177426149
5,6-dichloro-2,1,3-benzoxadiazole
CID 3780691
4,6-bis(4-chlorophenyl)thieno[3,4-c]furan-1,3-dione
CID 71373456
5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole
CID 147243385
3-(4-chlorophenyl)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-4-hydroxyfuran-2-one
CID 68541267

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione (CID 57144913) is 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione is O=C1OC(=O)C(c2ccc3nonc3c2)=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione?
The InChIKey is HSQNWXISPFJLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClN2O4/c17-10-4-1-8(2-5-10)13-14(16(21)22-15(13)20)9-3-6-11-12(7-9)19-23-18-11/h1-7H.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione?
3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione has a molecular weight of 326.70 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-yl)-4-(4-chlorophenyl)furan-2,5-dione is sourced from PubChem (CID 57144913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).