4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid

C24H20F3NO5 — CID 13376833

IUPAC4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid
SMILESCCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F3NO5/c1-2-32-22(28-18-10-6-16(7-11-18)23(30)31)21(29)15-8-12-19(13-9-15)33-20-5-3-4-17(14-20)24(25,26)27/h3-14,22,28H,2H2,1H3,(H,30,31)
InChIKeyDMULQJORJCPXPP-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.85
Rot. Bonds9

About 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid

4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid (PubChem CID 13376833) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid
PubChem CID13376833
Molecular FormulaC24H20F3NO5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Name4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid
SMILESCCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20F3NO5/c1-2-32-22(28-18-10-6-16(7-11-18)23(30)31)21(29)15-8-12-19(13-9-15)33-20-5-3-4-17(14-20)24(25,26)27/h3-14,22,28H,2H2,1H3,(H,30,31)
InChIKeyDMULQJORJCPXPP-UHFFFAOYSA-N
XLogP5.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Oxo-2-phenylethyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 2915560
3-[[4-[[4-(Trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid
CID 155516878
3-Fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155523815
3-[[4-[(2,4-Difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155531862
3-[[4-[(3,4-Difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155533072
4-{[2-(Benzyloxy)-3-methoxybenzyl]amino}benzoic acid
CID 1017305
4-[(4-phenoxybenzoyl)amino]benzoic Acid
CID 891518
4-(3-Phenoxybenzylamino)benzoic acid
CID 44409608
3-[[4-[(3,5-Difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 139501073
Ethanone, 2-((4-(dichloroacetyl)phenyl)amino)-2-hydroxy-1-(4-phenoxyphenyl)-
CID 33990
Ethyl 4-[[(E)-3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]amino]benzoate
CID 2248752
4-[(3-Ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 1017307

Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid?
The IUPAC name of 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid (CID 13376833) is 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid is CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid?
The InChIKey is DMULQJORJCPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-2-32-22(28-18-10-6-16(7-11-18)23(30)31)21(29)15-8-12-19(13-9-15)33-20-5-3-4-17(14-20)24(25,26)27/h3-14,22,28H,2H2,1H3,(H,30,31).
What are the key properties of 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid?
4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid has a molecular weight of 459.42 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethoxy-2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]benzoic acid is sourced from PubChem (CID 13376833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).