2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid

C107H86F6O30 — CID 160791972

About 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid

2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid (PubChem CID 160791972) has the molecular formula C107H86F6O30 and a molecular weight of 1965.82 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
• PubChem CID: 160791972
• Molecular Formula: C107H86F6O30
• Molecular Weight: 1965.82 g/mol
• Exact Mass: 1964.51
• IUPAC Name: 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
• SMILES: CC(C)(C)c1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)cc2C(=O)O)cc1.COC(=O)c1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)cc2C(=O)O)cc1.O=C(O)c1cc(C(c2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H38O9.C35H26O13.C33H22F6O8/c1-38(2,3)27-13-7-23(8-14-27)21-47-36(45)30-18-12-25(19-31(30)35(43)44)33(40)26-11-17-29(34(41)42)32(20-26)37(46)48-22-24-9-15-28(16-10-24)39(4,5)6;1-45-32(41)21-7-3-19(4-8-21)17-47-34(43)26-14-12-23(15-27(26)31(39)40)29(36)24-11-13-25(30(37)38)28(16-24)35(44)48-18-20-5-9-22(10-6-20)33(42)46-2;34-32(35,36)31(33(37,38)39,21-12-14-24(25(15-21)28(42)43)29(44)46-17-19-7-3-1-4-8-19)22-11-13-23(27(40)41)26(16-22)30(45)47-18-20-9-5-2-6-10-20/h7-20H,21-22H2,1-6H3,(H,41,42)(H,43,44);3-16H,17-18H2,1-2H3,(H,37,38)(H,39,40);1-16H,17-18H2,(H,40,41)(H,42,43)
• InChIKey: SBYDJQDZJAHQNW-UHFFFAOYSA-N
• XLogP: 19.43
• TPSA: 468.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.82
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?

The IUPAC name of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid (CID 160791972) is 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid.

What is the SMILES notation for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?

The canonical SMILES for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid is CC(C)(C)c1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)cc2C(=O)O)cc1.COC(=O)c1ccc(COC(=O)c2ccc(C(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)cc2C(=O)O)cc1.O=C(O)c1cc(C(c2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)OCc1ccccc1.

What is the InChIKey of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?

The InChIKey is SBYDJQDZJAHQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O9.C35H26O13.C33H22F6O8/c1-38(2,3)27-13-7-23(8-14-27)21-47-36(45)30-18-12-25(19-31(30)35(43)44)33(40)26-11-17-29(34(41)42)32(20-26)37(46)48-22-24-9-15-28(16-10-24)39(4,5)6;1-45-32(41)21-7-3-19(4-8-21)17-47-34(43)26-14-12-23(15-27(26)31(39)40)29(36)24-11-13-25(30(37)38)28(16-24)35(44)48-18-20-5-9-22(10-6-20)33(42)46-2;34-32(35,36)31(33(37,38)39,21-12-14-24(25(15-21)28(42)43)29(44)46-17-19-7-3-1-4-8-19)22-11-13-23(27(40)41)26(16-22)30(45)47-18-20-9-5-2-6-10-20/h7-20H,21-22H2,1-6H3,(H,41,42)(H,43,44);3-16H,17-18H2,1-2H3,(H,37,38)(H,39,40);1-16H,17-18H2,(H,40,41)(H,42,43).

What are the key properties of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid?

2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid has a molecular weight of 1965.82 g/mol, XLogP of 19.43, 32 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid is sourced from PubChem (CID 160791972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).