2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid

C23H17ClF3NO5 — CID 15022509

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid
SMILESCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/Oc1ccccc1)C(=O)O
InChIInChI=1S/C23H17ClF3NO5/c1-14(22(29)30)31-21-12-18(32-20-10-8-16(11-19(20)24)23(25,26)27)9-7-15(21)13-28-33-17-5-3-2-4-6-17/h2-14H,1H3,(H,29,30)/b28-13+
InChIKeyQNVYKPCCQTXNLS-XODNFHPESA-N
MW479.84 g/mol
LogP6.42
Rot. Bonds8

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid (PubChem CID 15022509) has the molecular formula C23H17ClF3NO5 and a molecular weight of 479.84 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid
PubChem CID15022509
Molecular FormulaC23H17ClF3NO5
Molecular Weight479.84 g/mol
Exact Mass479.07
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid
SMILESCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/Oc1ccccc1)C(=O)O
InChIInChI=1S/C23H17ClF3NO5/c1-14(22(29)30)31-21-12-18(32-20-10-8-16(11-19(20)24)23(25,26)27)9-7-15(21)13-28-33-17-5-3-2-4-6-17/h2-14H,1H3,(H,29,30)/b28-13+
InChIKeyQNVYKPCCQTXNLS-XODNFHPESA-N
XLogP6.42
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
CID 15022451
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
CID 68773985
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate
CID 14517120
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
CID 57020912
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
CID 22904832

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid (CID 15022509) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid is CC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid?
The InChIKey is QNVYKPCCQTXNLS-XODNFHPESA-N. The full InChI is InChI=1S/C23H17ClF3NO5/c1-14(22(29)30)31-21-12-18(32-20-10-8-16(11-19(20)24)23(25,26)27)9-7-15(21)13-28-33-17-5-3-2-4-6-17/h2-14H,1H3,(H,29,30)/b28-13+.
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid has a molecular weight of 479.84 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 15022509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).