5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid

C60H30F12O19 — CID 19782922

IUPAC5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1cc(Oc2ccc(-c3ccc(Oc4cc(C(=O)OC(=O)c5cc(Oc6ccc(-c7ccc(Oc8cc(C(=O)O)c(C(=O)O)c(C(F)(F)F)c8)cc7)cc6)cc(C(F)(F)F)c5C(=O)O)c(C(=O)O)c(C(F)(F)F)c4)cc3)cc2)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C60H30F12O19/c61-57(62,63)41-21-33(17-37(49(73)74)45(41)51(77)78)87-29-9-1-25(2-10-29)27-5-13-31(14-6-27)89-35-19-39(47(53(81)82)43(23-35)59(67,68)69)55(85)91-56(86)40-20-36(24-44(60(70,71)72)48(40)54(83)84)90-32-15-7-28(8-16-32)26-3-11-30(12-4-26)88-34-18-38(50(75)76)46(52(79)80)42(22-34)58(64,65)66/h1-24H,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)
InChIKeyCGSIKAYWDBMKGK-UHFFFAOYSA-N
MW1282.86 g/mol
LogP15.45
Rot. Bonds18

About 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid

5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid (PubChem CID 19782922) has the molecular formula C60H30F12O19 and a molecular weight of 1282.86 g/mol. Its IUPAC name is 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid
PubChem CID19782922
Molecular FormulaC60H30F12O19
Molecular Weight1282.86 g/mol
Exact Mass1282.12
IUPAC Name5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1cc(Oc2ccc(-c3ccc(Oc4cc(C(=O)OC(=O)c5cc(Oc6ccc(-c7ccc(Oc8cc(C(=O)O)c(C(=O)O)c(C(F)(F)F)c8)cc7)cc6)cc(C(F)(F)F)c5C(=O)O)c(C(=O)O)c(C(F)(F)F)c4)cc3)cc2)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C60H30F12O19/c61-57(62,63)41-21-33(17-37(49(73)74)45(41)51(77)78)87-29-9-1-25(2-10-29)27-5-13-31(14-6-27)89-35-19-39(47(53(81)82)43(23-35)59(67,68)69)55(85)91-56(86)40-20-36(24-44(60(70,71)72)48(40)54(83)84)90-32-15-7-28(8-16-32)26-3-11-30(12-4-26)88-34-18-38(50(75)76)46(52(79)80)42(22-34)58(64,65)66/h1-24H,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)
InChIKeyCGSIKAYWDBMKGK-UHFFFAOYSA-N
XLogP15.45
TPSA304.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.86
LogP ≤ 515.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid?
The IUPAC name of 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid (CID 19782922) is 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid.
What is the SMILES notation for 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid?
The canonical SMILES for 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid is O=C(O)c1cc(Oc2ccc(-c3ccc(Oc4cc(C(=O)OC(=O)c5cc(Oc6ccc(-c7ccc(Oc8cc(C(=O)O)c(C(=O)O)c(C(F)(F)F)c8)cc7)cc6)cc(C(F)(F)F)c5C(=O)O)c(C(=O)O)c(C(F)(F)F)c4)cc3)cc2)cc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid?
The InChIKey is CGSIKAYWDBMKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H30F12O19/c61-57(62,63)41-21-33(17-37(49(73)74)45(41)51(77)78)87-29-9-1-25(2-10-29)27-5-13-31(14-6-27)89-35-19-39(47(53(81)82)43(23-35)59(67,68)69)55(85)91-56(86)40-20-36(24-44(60(70,71)72)48(40)54(83)84)90-32-15-7-28(8-16-32)26-3-11-30(12-4-26)88-34-18-38(50(75)76)46(52(79)80)42(22-34)58(64,65)66/h1-24H,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84).
What are the key properties of 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid?
5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid has a molecular weight of 1282.86 g/mol, XLogP of 15.45, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-carboxy-3-[2-carboxy-5-[4-[4-[3,4-dicarboxy-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)benzoyl]oxycarbonyl-5-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)phthalic acid is sourced from PubChem (CID 19782922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).