2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid

C17H12ClF3O5 — CID 54581632

IUPAC2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C17H12ClF3O5/c18-13-8-10(17(19,20)21)3-6-14(13)26-11-4-1-9(2-5-11)7-12(15(22)23)16(24)25/h1-6,8,12H,7H2,(H,22,23)(H,24,25)
InChIKeyWFCBSAGHROLWRJ-UHFFFAOYSA-N
MW388.73 g/mol
LogP4.48
Rot. Bonds6

About 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid

2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid (PubChem CID 54581632) has the molecular formula C17H12ClF3O5 and a molecular weight of 388.73 g/mol. Its IUPAC name is 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid
PubChem CID54581632
Molecular FormulaC17H12ClF3O5
Molecular Weight388.73 g/mol
Exact Mass388.03
IUPAC Name2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C17H12ClF3O5/c18-13-8-10(17(19,20)21)3-6-14(13)26-11-4-1-9(2-5-11)7-12(15(22)23)16(24)25/h1-6,8,12H,7H2,(H,22,23)(H,24,25)
InChIKeyWFCBSAGHROLWRJ-UHFFFAOYSA-N
XLogP4.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid (CID 54581632) is 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid is O=C(O)C(Cc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid?
The InChIKey is WFCBSAGHROLWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O5/c18-13-8-10(17(19,20)21)3-6-14(13)26-11-4-1-9(2-5-11)7-12(15(22)23)16(24)25/h1-6,8,12H,7H2,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid?
2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid has a molecular weight of 388.73 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]propanedioic acid is sourced from PubChem (CID 54581632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).