4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid

C46H40N4O9S — CID 161330442

IUPAC4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1.O=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccsc23)o1
InChIInChI=1S/C25H22N2O4.C21H18N2O5S/c28-23(29)14-15-24(30)31-17-19-10-12-20(13-11-19)25-21-8-4-5-9-22(21)27(26-25)16-18-6-2-1-3-7-18;24-18(25)8-9-19(26)27-13-15-6-7-17(28-15)20-21-16(10-11-29-21)23(22-20)12-14-4-2-1-3-5-14/h1-13H,14-17H2,(H,28,29);1-7,10-11H,8-9,12-13H2,(H,24,25)
InChIKeyVLIOZYBDTUHYSK-UHFFFAOYSA-N
MW824.91 g/mol
LogP8.97
Rot. Bonds16

About 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid

4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 161330442) has the molecular formula C46H40N4O9S and a molecular weight of 824.91 g/mol. Its IUPAC name is 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID161330442
Molecular FormulaC46H40N4O9S
Molecular Weight824.91 g/mol
Exact Mass824.25
IUPAC Name4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1.O=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccsc23)o1
InChIInChI=1S/C25H22N2O4.C21H18N2O5S/c28-23(29)14-15-24(30)31-17-19-10-12-20(13-11-19)25-21-8-4-5-9-22(21)27(26-25)16-18-6-2-1-3-7-18;24-18(25)8-9-19(26)27-13-15-6-7-17(28-15)20-21-16(10-11-29-21)23(22-20)12-14-4-2-1-3-5-14/h1-13H,14-17H2,(H,28,29);1-7,10-11H,8-9,12-13H2,(H,24,25)
InChIKeyVLIOZYBDTUHYSK-UHFFFAOYSA-N
XLogP8.97
TPSA175.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.91
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid (CID 161330442) is 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1.O=C(O)CCC(=O)OCc1ccc(-c2nn(Cc3ccccc3)c3ccsc23)o1.
What is the InChIKey of 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is VLIOZYBDTUHYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4.C21H18N2O5S/c28-23(29)14-15-24(30)31-17-19-10-12-20(13-11-19)25-21-8-4-5-9-22(21)27(26-25)16-18-6-2-1-3-7-18;24-18(25)8-9-19(26)27-13-15-6-7-17(28-15)20-21-16(10-11-29-21)23(22-20)12-14-4-2-1-3-5-14/h1-13H,14-17H2,(H,28,29);1-7,10-11H,8-9,12-13H2,(H,24,25).
What are the key properties of 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 824.91 g/mol, XLogP of 8.97, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-benzylindazol-3-yl)phenyl]methoxy]-4-oxobutanoic acid;4-[[5-(1-benzylthieno[3,2-c]pyrazol-3-yl)furan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 161330442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).