4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid

C37H26F6O12 — CID 59222492

IUPAC4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C37H26F6O12/c1-52-31(48)21-7-3-19(4-8-21)17-54-33(50)26-14-12-23(15-27(26)30(46)47)35(36(38,39)40,37(41,42)43)24-11-13-25(29(44)45)28(16-24)34(51)55-18-20-5-9-22(10-6-20)32(49)53-2/h3-16H,17-18H2,1-2H3,(H,44,45)(H,46,47)
InChIKeySYWGTMYSTXSBGB-UHFFFAOYSA-N
MW776.59 g/mol
LogP6.78
Rot. Bonds12

About 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid

4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid (PubChem CID 59222492) has the molecular formula C37H26F6O12 and a molecular weight of 776.59 g/mol. Its IUPAC name is 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
PubChem CID59222492
Molecular FormulaC37H26F6O12
Molecular Weight776.59 g/mol
Exact Mass776.13
IUPAC Name4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C37H26F6O12/c1-52-31(48)21-7-3-19(4-8-21)17-54-33(50)26-14-12-23(15-27(26)30(46)47)35(36(38,39)40,37(41,42)43)24-11-13-25(29(44)45)28(16-24)34(51)55-18-20-5-9-22(10-6-20)32(49)53-2/h3-16H,17-18H2,1-2H3,(H,44,45)(H,46,47)
InChIKeySYWGTMYSTXSBGB-UHFFFAOYSA-N
XLogP6.78
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.59
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid (CID 59222492) is 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid is COC(=O)c1ccc(COC(=O)c2ccc(C(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)(C(F)(F)F)C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The InChIKey is SYWGTMYSTXSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F6O12/c1-52-31(48)21-7-3-19(4-8-21)17-54-33(50)26-14-12-23(15-27(26)30(46)47)35(36(38,39)40,37(41,42)43)24-11-13-25(29(44)45)28(16-24)34(51)55-18-20-5-9-22(10-6-20)32(49)53-2/h3-16H,17-18H2,1-2H3,(H,44,45)(H,46,47).
What are the key properties of 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid has a molecular weight of 776.59 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid is sourced from PubChem (CID 59222492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).