2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid

C20H18F3NO6 — CID 68874777

IUPAC2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
SMILESCCOC(=O)CCc1cc(NC(=O)C(=O)O)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO6/c1-2-29-17(25)10-5-13-11-14(24-18(26)19(27)28)6-9-16(13)12-3-7-15(8-4-12)30-20(21,22)23/h3-4,6-9,11H,2,5,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyFLYCYMVPNGYSDV-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.77
Rot. Bonds7

About 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid

2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid (PubChem CID 68874777) has the molecular formula C20H18F3NO6 and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
PubChem CID68874777
Molecular FormulaC20H18F3NO6
Molecular Weight425.36 g/mol
Exact Mass425.11
IUPAC Name2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
SMILESCCOC(=O)CCc1cc(NC(=O)C(=O)O)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO6/c1-2-29-17(25)10-5-13-11-14(24-18(26)19(27)28)6-9-16(13)12-3-7-15(8-4-12)30-20(21,22)23/h3-4,6-9,11H,2,5,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyFLYCYMVPNGYSDV-UHFFFAOYSA-N
XLogP3.77
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid (CID 68874777) is 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid is CCOC(=O)CCc1cc(NC(=O)C(=O)O)ccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The InChIKey is FLYCYMVPNGYSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO6/c1-2-29-17(25)10-5-13-11-14(24-18(26)19(27)28)6-9-16(13)12-3-7-15(8-4-12)30-20(21,22)23/h3-4,6-9,11H,2,5,10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid has a molecular weight of 425.36 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 68874777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).