4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid

C24H20F3NO4 — CID 141169796

IUPAC4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid
SMILESCOc1cccc(C(=O)CC(Nc2ccc(C(=O)O)cc2)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H20F3NO4/c1-32-20-4-2-3-17(13-20)22(29)14-21(15-5-9-18(10-6-15)24(25,26)27)28-19-11-7-16(8-12-19)23(30)31/h2-13,21,28H,14H2,1H3,(H,30,31)
InChIKeySJQHSXGTSJEPEL-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.84
Rot. Bonds8

About 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid

4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid (PubChem CID 141169796) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid
PubChem CID141169796
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid
SMILESCOc1cccc(C(=O)CC(Nc2ccc(C(=O)O)cc2)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H20F3NO4/c1-32-20-4-2-3-17(13-20)22(29)14-21(15-5-9-18(10-6-15)24(25,26)27)28-19-11-7-16(8-12-19)23(30)31/h2-13,21,28H,14H2,1H3,(H,30,31)
InChIKeySJQHSXGTSJEPEL-UHFFFAOYSA-N
XLogP5.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid with MolForge

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Related Compounds

(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 141169808
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid (CID 141169796) is 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid is COc1cccc(C(=O)CC(Nc2ccc(C(=O)O)cc2)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid?
The InChIKey is SJQHSXGTSJEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-32-20-4-2-3-17(13-20)22(29)14-21(15-5-9-18(10-6-15)24(25,26)27)28-19-11-7-16(8-12-19)23(30)31/h2-13,21,28H,14H2,1H3,(H,30,31).
What are the key properties of 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid?
4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid has a molecular weight of 443.42 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid is sourced from PubChem (CID 141169796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).