4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid

C24H12F6O10 — CID 19782932

IUPAC4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1cc(Oc2ccc(Oc3cc(C(=O)O)c(C(=O)O)cc3C(F)(F)F)cc2)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C24H12F6O10/c25-23(26,27)15-5-11(19(31)32)13(21(35)36)7-17(15)39-9-1-2-10(4-3-9)40-18-8-14(22(37)38)12(20(33)34)6-16(18)24(28,29)30/h1-8H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyJCXMRDUJBQFMEU-UHFFFAOYSA-N
MW574.34 g/mol
LogP6.10
Rot. Bonds8

About 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid

4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid (PubChem CID 19782932) has the molecular formula C24H12F6O10 and a molecular weight of 574.34 g/mol. Its IUPAC name is 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid
PubChem CID19782932
Molecular FormulaC24H12F6O10
Molecular Weight574.34 g/mol
Exact Mass574.03
IUPAC Name4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1cc(Oc2ccc(Oc3cc(C(=O)O)c(C(=O)O)cc3C(F)(F)F)cc2)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C24H12F6O10/c25-23(26,27)15-5-11(19(31)32)13(21(35)36)7-17(15)39-9-1-2-10(4-3-9)40-18-8-14(22(37)38)12(20(33)34)6-16(18)24(28,29)30/h1-8H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyJCXMRDUJBQFMEU-UHFFFAOYSA-N
XLogP6.10
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.34
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chlorophenoxy)-2-(trifluoromethyl)benzoic acid
CID 62703071
3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid
CID 175510558
2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 107677517
5-amino-2-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 60987032
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
ethane;1-[4-phenoxy-2-(trifluoromethyl)phenyl]ethanone
CID 144993710
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
2-hydroxy-5-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 154115475

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid?
The IUPAC name of 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid (CID 19782932) is 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid.
What is the SMILES notation for 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid?
The canonical SMILES for 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid is O=C(O)c1cc(Oc2ccc(Oc3cc(C(=O)O)c(C(=O)O)cc3C(F)(F)F)cc2)c(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid?
The InChIKey is JCXMRDUJBQFMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F6O10/c25-23(26,27)15-5-11(19(31)32)13(21(35)36)7-17(15)39-9-1-2-10(4-3-9)40-18-8-14(22(37)38)12(20(33)34)6-16(18)24(28,29)30/h1-8H,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid?
4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid has a molecular weight of 574.34 g/mol, XLogP of 6.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid is sourced from PubChem (CID 19782932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).