4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid

C25H13F7O10 — CID 88584873

IUPAC4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc(CF)c2Oc2ccc(C(=O)O)c(C(=O)O)c2C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C25H13F7O10/c26-8-9-2-1-3-14(41-12-6-4-10(20(33)34)15(22(37)38)17(12)24(27,28)29)19(9)42-13-7-5-11(21(35)36)16(23(39)40)18(13)25(30,31)32/h1-7H,8H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyPAHCPNBQWTVJAL-UHFFFAOYSA-N
MW606.36 g/mol
LogP6.57
Rot. Bonds9

About 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid

4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid (PubChem CID 88584873) has the molecular formula C25H13F7O10 and a molecular weight of 606.36 g/mol. Its IUPAC name is 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid
PubChem CID88584873
Molecular FormulaC25H13F7O10
Molecular Weight606.36 g/mol
Exact Mass606.04
IUPAC Name4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc(CF)c2Oc2ccc(C(=O)O)c(C(=O)O)c2C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C25H13F7O10/c26-8-9-2-1-3-14(41-12-6-4-10(20(33)34)15(22(37)38)17(12)24(27,28)29)19(9)42-13-7-5-11(21(35)36)16(23(39)40)18(13)25(30,31)32/h1-7H,8H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyPAHCPNBQWTVJAL-UHFFFAOYSA-N
XLogP6.57
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.36
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid
CID 23354673
4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid
CID 19931483
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid
CID 150944657
3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid
CID 70436047
3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
CID 166559177
5-amino-2-naphthalen-1-yloxybenzoic acid
CID 60987249
4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
CID 69217251
5-amino-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 60986559
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
CID 22156364

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid?
The IUPAC name of 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid (CID 88584873) is 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid.
What is the SMILES notation for 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid?
The canonical SMILES for 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid is O=C(O)c1ccc(Oc2cccc(CF)c2Oc2ccc(C(=O)O)c(C(=O)O)c2C(F)(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid?
The InChIKey is PAHCPNBQWTVJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F7O10/c26-8-9-2-1-3-14(41-12-6-4-10(20(33)34)15(22(37)38)17(12)24(27,28)29)19(9)42-13-7-5-11(21(35)36)16(23(39)40)18(13)25(30,31)32/h1-7H,8H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid?
4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid has a molecular weight of 606.36 g/mol, XLogP of 6.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid is sourced from PubChem (CID 88584873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).