3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid

C23H17ClF3NO3 — CID 44593005

IUPAC3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid
SMILESO=C(O)c1cccc(/C(=N/OCCc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H17ClF3NO3/c24-20-9-7-15(8-10-20)11-12-31-28-21(16-3-1-5-18(13-16)22(29)30)17-4-2-6-19(14-17)23(25,26)27/h1-10,13-14H,11-12H2,(H,29,30)/b28-21-
InChIKeyOWTCNCDEZOIIRD-HFTWOUSFSA-N
MW447.84 g/mol
LogP6.07
Rot. Bonds7

About 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid

3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid (PubChem CID 44593005) has the molecular formula C23H17ClF3NO3 and a molecular weight of 447.84 g/mol. Its IUPAC name is 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid
PubChem CID44593005
Molecular FormulaC23H17ClF3NO3
Molecular Weight447.84 g/mol
Exact Mass447.08
IUPAC Name3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid
SMILESO=C(O)c1cccc(/C(=N/OCCc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H17ClF3NO3/c24-20-9-7-15(8-10-20)11-12-31-28-21(16-3-1-5-18(13-16)22(29)30)17-4-2-6-19(14-17)23(25,26)27/h1-10,13-14H,11-12H2,(H,29,30)/b28-21-
InChIKeyOWTCNCDEZOIIRD-HFTWOUSFSA-N
XLogP6.07
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 9582245
CID 9582245
CID 5713498
CID 5713498
CID 2803461
CID 2803461
CID 57391877
CID 57391877
CID 57402349
CID 57402349
CID 6367748
CID 6367748
CID 2800149
CID 2800149
CID 135074868
CID 135074868
CID 6076918
CID 6076918
CID 6373857
CID 6373857
CID 2799907
CID 2799907
CID 2800148
CID 2800148

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid?
The IUPAC name of 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid (CID 44593005) is 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid?
The canonical SMILES for 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid is O=C(O)c1cccc(/C(=N/OCCc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid?
The InChIKey is OWTCNCDEZOIIRD-HFTWOUSFSA-N. The full InChI is InChI=1S/C23H17ClF3NO3/c24-20-9-7-15(8-10-20)11-12-31-28-21(16-3-1-5-18(13-16)22(29)30)17-4-2-6-19(14-17)23(25,26)27/h1-10,13-14H,11-12H2,(H,29,30)/b28-21-.
What are the key properties of 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid?
3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid has a molecular weight of 447.84 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid is sourced from PubChem (CID 44593005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).