2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid

C40H24Cl2F2N4O6 — CID 174185433

IUPAC2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)c(Cl)c1.O=C(O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)cc1Cl
InChIInChI=1S/2C20H12ClFN2O3/c21-16-8-12(20(26)27)1-4-15(16)11-2-6-18-13(7-11)10-23-24(18)14-3-5-17(22)19(25)9-14;21-16-8-12(1-4-15(16)20(26)27)11-2-6-18-13(7-11)10-23-24(18)14-3-5-17(22)19(25)9-14/h2*1-10,25H,(H,26,27)
InChIKeyMYEWWAIZGWTEBX-UHFFFAOYSA-N
MW765.56 g/mol
LogP9.78
Rot. Bonds6

About 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid

2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid (PubChem CID 174185433) has the molecular formula C40H24Cl2F2N4O6 and a molecular weight of 765.56 g/mol. Its IUPAC name is 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid
PubChem CID174185433
Molecular FormulaC40H24Cl2F2N4O6
Molecular Weight765.56 g/mol
Exact Mass764.10
IUPAC Name2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)c(Cl)c1.O=C(O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)cc1Cl
InChIInChI=1S/2C20H12ClFN2O3/c21-16-8-12(20(26)27)1-4-15(16)11-2-6-18-13(7-11)10-23-24(18)14-3-5-17(22)19(25)9-14;21-16-8-12(1-4-15(16)20(26)27)11-2-6-18-13(7-11)10-23-24(18)14-3-5-17(22)19(25)9-14/h2*1-10,25H,(H,26,27)
InChIKeyMYEWWAIZGWTEBX-UHFFFAOYSA-N
XLogP9.78
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.56
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzonitrile
CID 163234220
2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-5-yl]phenol
CID 163234287
5-(3-chloro-4-ethylphenyl)-1-(4-fluoro-3-methylphenyl)indazole
CID 163234142
5-(5-bromoindazol-1-yl)-2-fluorophenol
CID 163234294
1-[4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]piperidin-1-yl]ethanone
CID 163234431
3-chloro-4-(6-hydroxynaphthalen-2-yl)benzoic acid
CID 57379048
4-(2,4-dichlorophenyl)-2-fluorobenzoic acid
CID 53211711
4-(2,4-dichlorophenyl)-2-hydroxybenzoic acid
CID 53227675
2-chloro-5-indazol-1-ylbenzoic acid
CID 82514553
2-chloro-4-[1-[3-hydroxy-5-(trifluoromethyl)phenyl]indazol-5-yl]phenol
CID 170685629
5-[5-(3-chloro-4-hydroxyphenyl)indazol-1-yl]pyridin-3-ol
CID 163234260
2-chloro-4-(5-fluoro-2-hydroxyphenyl)benzoic acid
CID 53225722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid (CID 174185433) is 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)c(Cl)c1.O=C(O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)c(O)c3)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid?
The InChIKey is MYEWWAIZGWTEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12ClFN2O3/c21-16-8-12(20(26)27)1-4-15(16)11-2-6-18-13(7-11)10-23-24(18)14-3-5-17(22)19(25)9-14;21-16-8-12(1-4-15(16)20(26)27)11-2-6-18-13(7-11)10-23-24(18)14-3-5-17(22)19(25)9-14/h2*1-10,25H,(H,26,27).
What are the key properties of 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid?
2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid has a molecular weight of 765.56 g/mol, XLogP of 9.78, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid;3-chloro-4-[1-(4-fluoro-3-hydroxyphenyl)indazol-5-yl]benzoic acid is sourced from PubChem (CID 174185433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).