5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid

C20H14N2O5 — CID 10316566

IUPAC5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C20H14N2O5/c23-20(24)16-7-6-15(27-16)19-13-8-17-18(26-11-25-17)9-14(13)22(21-19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,24)
InChIKeyHBCONDBJRIAUAS-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.77
Rot. Bonds4

About 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid

5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid (PubChem CID 10316566) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid
PubChem CID10316566
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1
InChIInChI=1S/C20H14N2O5/c23-20(24)16-7-6-15(27-16)19-13-8-17-18(26-11-25-17)9-14(13)22(21-19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,24)
InChIKeyHBCONDBJRIAUAS-UHFFFAOYSA-N
XLogP3.77
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid (CID 10316566) is 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid is O=C(O)c1ccc(-c2nn(Cc3ccccc3)c3cc4c(cc23)OCO4)o1.
What is the InChIKey of 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid?
The InChIKey is HBCONDBJRIAUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5/c23-20(24)16-7-6-15(27-16)19-13-8-17-18(26-11-25-17)9-14(13)22(21-19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,24).
What are the key properties of 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid?
5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid has a molecular weight of 362.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-[1,3]dioxolo[4,5-f]indazol-3-yl)furan-2-carboxylic acid is sourced from PubChem (CID 10316566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).