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

C37H29F3O12 — CID 58500788

IUPAC4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C37H29F3O12/c1-36(37(38,39)40,24-13-15-27(28(16-24)31(43)44)34(47)51-18-20-4-8-22(9-5-20)32(45)49-2)25-12-14-26(30(41)42)29(17-25)35(48)52-19-21-6-10-23(11-7-21)33(46)50-3/h4-17H,18-19H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyRAVFGMRUVDZRBH-UHFFFAOYSA-N
MW722.62 g/mol
LogP6.24
Rot. Bonds12

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

4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid (PubChem CID 58500788) has the molecular formula C37H29F3O12 and a molecular weight of 722.62 g/mol. Its IUPAC name is 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
PubChem CID58500788
Molecular FormulaC37H29F3O12
Molecular Weight722.62 g/mol
Exact Mass722.16
IUPAC Name4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C37H29F3O12/c1-36(37(38,39)40,24-13-15-27(28(16-24)31(43)44)34(47)51-18-20-4-8-22(9-5-20)32(45)49-2)25-12-14-26(30(41)42)29(17-25)35(48)52-19-21-6-10-23(11-7-21)33(46)50-3/h4-17H,18-19H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyRAVFGMRUVDZRBH-UHFFFAOYSA-N
XLogP6.24
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.62
LogP ≤ 56.24
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-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid (CID 58500788) is 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-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-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid is COC(=O)c1ccc(COC(=O)c2ccc(C(C)(c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)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-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The InChIKey is RAVFGMRUVDZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3O12/c1-36(37(38,39)40,24-13-15-27(28(16-24)31(43)44)34(47)51-18-20-4-8-22(9-5-20)32(45)49-2)25-12-14-26(30(41)42)29(17-25)35(48)52-19-21-6-10-23(11-7-21)33(46)50-3/h4-17H,18-19H2,1-3H3,(H,41,42)(H,43,44).
What are the key properties of 4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
4-[2-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid has a molecular weight of 722.62 g/mol, XLogP of 6.24, 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-trifluoropropan-2-yl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid is sourced from PubChem (CID 58500788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).