4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid

C21H14Cl2N2O2 — CID 134154628

IUPAC4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C21H14Cl2N2O2/c22-17-5-3-6-18(23)16(17)12-19-15-4-1-2-7-20(15)25(24-19)14-10-8-13(9-11-14)21(26)27/h1-11H,12H2,(H,26,27)
InChIKeyBECKJCJWYWWZGT-UHFFFAOYSA-N
MW397.26 g/mol
LogP5.62
Rot. Bonds4

About 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid

4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid (PubChem CID 134154628) has the molecular formula C21H14Cl2N2O2 and a molecular weight of 397.26 g/mol. Its IUPAC name is 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid
PubChem CID134154628
Molecular FormulaC21H14Cl2N2O2
Molecular Weight397.26 g/mol
Exact Mass396.04
IUPAC Name4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C21H14Cl2N2O2/c22-17-5-3-6-18(23)16(17)12-19-15-4-1-2-7-20(15)25(24-19)14-10-8-13(9-11-14)21(26)27/h1-11H,12H2,(H,26,27)
InChIKeyBECKJCJWYWWZGT-UHFFFAOYSA-N
XLogP5.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid (CID 134154628) is 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3Cl)c3ccccc32)cc1.
What is the InChIKey of 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid?
The InChIKey is BECKJCJWYWWZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2/c22-17-5-3-6-18(23)16(17)12-19-15-4-1-2-7-20(15)25(24-19)14-10-8-13(9-11-14)21(26)27/h1-11H,12H2,(H,26,27).
What are the key properties of 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid?
4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid has a molecular weight of 397.26 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-dichlorophenyl)methyl]indazol-1-yl]benzoic acid is sourced from PubChem (CID 134154628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).