2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid

C141H103BF12O31 — CID 158409473

IUPAC2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C(O)c1cccc(-c2ccccc2)c1O.O=C(O)c1ccccc1-c1ccccc1C(=O)O.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.OB(O)c1ccc(-c2ccccc2)cc1.Oc1ccc(-c2ccc(O)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H10F6O4.C16H6O6.C15H10F6O2.C15H16O2.2C14H10O4.C13H10O3.C13H10O2.C12H11BO2.C12H10O2/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16;2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,(H,24,25)(H,26,27);1-6H;1-8,22-23H;3-10,16-17H,1-2H3;2*1-8H,(H,15,16)(H,17,18);1-8,14H,(H,15,16);1-9H,(H,14,15);1-9,14-15H;1-8,13-14H
InChIKeyGZCRMUMGQHKAGD-UHFFFAOYSA-N
MW2532.13 g/mol
LogP29.51
Rot. Bonds22

About 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid

2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid (PubChem CID 158409473) has the molecular formula C141H103BF12O31 and a molecular weight of 2532.13 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid
PubChem CID158409473
Molecular FormulaC141H103BF12O31
Molecular Weight2532.13 g/mol
Exact Mass2530.64
IUPAC Name2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C(O)c1cccc(-c2ccccc2)c1O.O=C(O)c1ccccc1-c1ccccc1C(=O)O.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.OB(O)c1ccc(-c2ccccc2)cc1.Oc1ccc(-c2ccc(O)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H10F6O4.C16H6O6.C15H10F6O2.C15H16O2.2C14H10O4.C13H10O3.C13H10O2.C12H11BO2.C12H10O2/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16;2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,(H,24,25)(H,26,27);1-6H;1-8,22-23H;3-10,16-17H,1-2H3;2*1-8H,(H,15,16)(H,17,18);1-8,14H,(H,15,16);1-9H,(H,14,15);1-9,14-15H;1-8,13-14H
InChIKeyGZCRMUMGQHKAGD-UHFFFAOYSA-N
XLogP29.51
TPSA567.21 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002532.13
LogP ≤ 529.51
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid?
The IUPAC name of 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid (CID 158409473) is 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid?
The canonical SMILES for 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C(O)c1cccc(-c2ccccc2)c1O.O=C(O)c1ccccc1-c1ccccc1C(=O)O.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.OB(O)c1ccc(-c2ccccc2)cc1.Oc1ccc(-c2ccc(O)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid?
The InChIKey is GZCRMUMGQHKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O4.C16H6O6.C15H10F6O2.C15H16O2.2C14H10O4.C13H10O3.C13H10O2.C12H11BO2.C12H10O2/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16;2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,(H,24,25)(H,26,27);1-6H;1-8,22-23H;3-10,16-17H,1-2H3;2*1-8H,(H,15,16)(H,17,18);1-8,14H,(H,15,16);1-9H,(H,14,15);1-9,14-15H;1-8,13-14H.
What are the key properties of 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid?
2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid has a molecular weight of 2532.13 g/mol, XLogP of 29.51, 22 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid is sourced from PubChem (CID 158409473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).