4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid

C21H14F6O8 — CID 6453795

IUPAC4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
SMILESCOC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C21H14F6O8/c1-34-17(32)12-6-4-10(8-14(12)18(33)35-2)19(20(22,23)24,21(25,26)27)9-3-5-11(15(28)29)13(7-9)16(30)31/h3-8H,1-2H3,(H,28,29)(H,30,31)
InChIKeyPMIUYQMWPLAFAK-UHFFFAOYSA-N
MW508.32 g/mol
LogP4.07
Rot. Bonds6

About 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid

4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid (PubChem CID 6453795) has the molecular formula C21H14F6O8 and a molecular weight of 508.32 g/mol. Its IUPAC name is 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid.

Molecular Properties

Compound Name4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
PubChem CID6453795
Molecular FormulaC21H14F6O8
Molecular Weight508.32 g/mol
Exact Mass508.06
IUPAC Name4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
SMILESCOC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C21H14F6O8/c1-34-17(32)12-6-4-10(8-14(12)18(33)35-2)19(20(22,23)24,21(25,26)27)9-3-5-11(15(28)29)13(7-9)16(30)31/h3-8H,1-2H3,(H,28,29)(H,30,31)
InChIKeyPMIUYQMWPLAFAK-UHFFFAOYSA-N
XLogP4.07
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
The IUPAC name of 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid (CID 6453795) is 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid.
What is the SMILES notation for 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
The canonical SMILES for 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid is COC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
The InChIKey is PMIUYQMWPLAFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O8/c1-34-17(32)12-6-4-10(8-14(12)18(33)35-2)19(20(22,23)24,21(25,26)27)9-3-5-11(15(28)29)13(7-9)16(30)31/h3-8H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid has a molecular weight of 508.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,4-bis(methoxycarbonyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid is sourced from PubChem (CID 6453795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).