4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid

C22H4F10O8 — CID 23303985

IUPAC4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(C(=O)O)c(C(=O)O)c3F)c(F)c2F)c(F)c1C(=O)O
InChIInChI=1S/C22H4F10O8/c23-9-1(11(25)17(31)7(21(37)38)5(9)19(33)34)3-13(27)15(29)4(16(30)14(3)28)2-10(24)6(20(35)36)8(22(39)40)18(32)12(2)26/h(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyJWZWTBOVJDXDCH-UHFFFAOYSA-N
MW586.25 g/mol
LogP5.20
Rot. Bonds6

About 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid

4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid (PubChem CID 23303985) has the molecular formula C22H4F10O8 and a molecular weight of 586.25 g/mol. Its IUPAC name is 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid.

Molecular Properties

Compound Name4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid
PubChem CID23303985
Molecular FormulaC22H4F10O8
Molecular Weight586.25 g/mol
Exact Mass585.97
IUPAC Name4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(C(=O)O)c(C(=O)O)c3F)c(F)c2F)c(F)c1C(=O)O
InChIInChI=1S/C22H4F10O8/c23-9-1(11(25)17(31)7(21(37)38)5(9)19(33)34)3-13(27)15(29)4(16(30)14(3)28)2-10(24)6(20(35)36)8(22(39)40)18(32)12(2)26/h(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyJWZWTBOVJDXDCH-UHFFFAOYSA-N
XLogP5.20
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.25
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid?
The IUPAC name of 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid (CID 23303985) is 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid.
What is the SMILES notation for 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid?
The canonical SMILES for 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid is O=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(C(=O)O)c(C(=O)O)c3F)c(F)c2F)c(F)c1C(=O)O.
What is the InChIKey of 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid?
The InChIKey is JWZWTBOVJDXDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H4F10O8/c23-9-1(11(25)17(31)7(21(37)38)5(9)19(33)34)3-13(27)15(29)4(16(30)14(3)28)2-10(24)6(20(35)36)8(22(39)40)18(32)12(2)26/h(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid?
4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid has a molecular weight of 586.25 g/mol, XLogP of 5.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dicarboxy-2,5,6-trifluorophenyl)-2,3,5,6-tetrafluorophenyl]-3,5,6-trifluorophthalic acid is sourced from PubChem (CID 23303985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).