dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane

C40H32BBr3Cl2F2N6O10 — CID 165023259

IUPACdichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane
SMILESBrB(Br)Br.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.ClCCl.O=C(O)c1ccc(-c2cc(-c3n[nH]c4cc(OCCO)c(F)cc34)on2)cc1
InChIInChI=1S/C20H16FN3O5.C19H14FN3O5.CH2Cl2.BBr3/c1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;20-13-7-12-15(9-16(13)27-6-5-24)21-22-18(12)17-8-14(23-28-17)10-1-3-11(4-2-10)19(25)26;2-1-3;2-1(3)4/h2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);1-4,7-9,24H,5-6H2,(H,21,22)(H,25,26);1H2;
InChIKeyLMLDKDWWLFHHFC-UHFFFAOYSA-N
MW1116.15 g/mol
LogP10.42
Rot. Bonds13

About dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane

dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane (PubChem CID 165023259) has the molecular formula C40H32BBr3Cl2F2N6O10 and a molecular weight of 1116.15 g/mol. Its IUPAC name is dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane.

Molecular Properties

Compound Namedichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane
PubChem CID165023259
Molecular FormulaC40H32BBr3Cl2F2N6O10
Molecular Weight1116.15 g/mol
Exact Mass1111.92
IUPAC Namedichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane
SMILESBrB(Br)Br.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.ClCCl.O=C(O)c1ccc(-c2cc(-c3n[nH]c4cc(OCCO)c(F)cc34)on2)cc1
InChIInChI=1S/C20H16FN3O5.C19H14FN3O5.CH2Cl2.BBr3/c1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;20-13-7-12-15(9-16(13)27-6-5-24)21-22-18(12)17-8-14(23-28-17)10-1-3-11(4-2-10)19(25)26;2-1-3;2-1(3)4/h2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);1-4,7-9,24H,5-6H2,(H,21,22)(H,25,26);1H2;
InChIKeyLMLDKDWWLFHHFC-UHFFFAOYSA-N
XLogP10.42
TPSA231.94 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.15
LogP ≤ 510.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
CID 154679448
methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate
CID 154679489
4-[5-(5-fluoro-6-methoxy-1H-indazol-3-yl)-1,2-oxazol-3-yl]benzoic acid
CID 154679548
4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
CID 154679781
4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzamide
CID 162366951
4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]benzoic acid
CID 164745475
methyl 4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]benzoate
CID 164745498
1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]propan-2-one
CID 164983365
1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]ethanone
CID 165068624
4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
CID 154679588
deuterio(fluoro)methane;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,4-oxazepan-4-yl)methanone;1,4-oxazepane
CID 164959850
4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]benzoic acid;[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone;morpholine
CID 164960333

Frequently Asked Questions

What is the IUPAC name of dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane?
The IUPAC name of dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane (CID 165023259) is dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane.
What is the SMILES notation for dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane?
The canonical SMILES for dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane is BrB(Br)Br.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.ClCCl.O=C(O)c1ccc(-c2cc(-c3n[nH]c4cc(OCCO)c(F)cc34)on2)cc1.
What is the InChIKey of dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane?
The InChIKey is LMLDKDWWLFHHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5.C19H14FN3O5.CH2Cl2.BBr3/c1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;20-13-7-12-15(9-16(13)27-6-5-24)21-22-18(12)17-8-14(23-28-17)10-1-3-11(4-2-10)19(25)26;2-1-3;2-1(3)4/h2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);1-4,7-9,24H,5-6H2,(H,21,22)(H,25,26);1H2;.
What are the key properties of dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane?
dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane has a molecular weight of 1116.15 g/mol, XLogP of 10.42, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid;tribromoborane is sourced from PubChem (CID 165023259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).