Orpanoxin

C13H11ClO4 — CID 43382

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-3-hydroxypropanoic acid
SMILESC1=CC(=CC=C1C2=CC=C(O2)C(CC(=O)O)O)Cl
InChIInChI=1S/C13H11ClO4/c14-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-13(16)17/h1-6,10,15H,7H2,(H,16,17)
InChIKeyYLJRTDTWWRXOFG-UHFFFAOYSA-N
MW266.67 g/mol
LogP2.00
Rot. Bonds4

About Orpanoxin

Orpanoxin (PubChem CID 43382) has the molecular formula C13H11ClO4 and a molecular weight of 266.67 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound NameOrpanoxin
PubChem CID43382
Molecular FormulaC13H11ClO4
Molecular Weight266.67 g/mol
Exact Mass266.03
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-3-hydroxypropanoic acid
SMILESC1=CC(=CC=C1C2=CC=C(O2)C(CC(=O)O)O)Cl
InChIInChI=1S/C13H11ClO4/c14-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-13(16)17/h1-6,10,15H,7H2,(H,16,17)
InChIKeyYLJRTDTWWRXOFG-UHFFFAOYSA-N
XLogP2.00
TPSA70.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity289

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.67
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-Chlorophenyl)-2-furoic acid
CID 784625
[5-(4-Chlorophenyl)-2-furyl]methanol
CID 738660
Clobenfurol
CID 71132
5-(4-Chlorophenyl)-2-furoic acid
CID 726693
5-(2,4-Dichlorophenyl)furan-2-carboxylic acid
CID 776817
5-(4-Chlorophenyl)-2-furanpropionic acid
CID 808119
5-(2-Chlorobenzyl)-2-furoic acid
CID 14163672
2-[5-(4-Chlorophenyl)-2-furyl]ethanol
CID 745896
3-(5-(4-Chlorophenyl)furan-2-yl)acrylic acid
CID 677287
(5-(3-Chlorophenyl)-2-furyl)methanol
CID 720975
4-((2-Chlorophenoxy)methyl)-5-methylfuran-2-carboxylic acid
CID 877499
2-(4-Chlorophenyl)-2-oxoethyl 2-furoate
CID 587019

Frequently Asked Questions

What is the IUPAC name of Orpanoxin?
The IUPAC name of Orpanoxin (CID 43382) is 3-[5-(4-chlorophenyl)furan-2-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for Orpanoxin?
The canonical SMILES for Orpanoxin is C1=CC(=CC=C1C2=CC=C(O2)C(CC(=O)O)O)Cl.
What is the InChIKey of Orpanoxin?
The InChIKey is YLJRTDTWWRXOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c14-9-3-1-8(2-4-9)11-5-6-12(18-11)10(15)7-13(16)17/h1-6,10,15H,7H2,(H,16,17).
What are the key properties of Orpanoxin?
Orpanoxin has a molecular weight of 266.67 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Orpanoxin is sourced from PubChem (CID 43382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).