2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

C23H17F3N4O5 — CID 22097194

IUPAC2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(/C=N/OCc4ccccc4)c3)cc21
InChIInChI=1S/C23H17F3N4O5/c24-23(25,26)16-8-17-19(30(12-20(31)32)22(34)21(33)28-17)9-18(16)29-7-6-15(11-29)10-27-35-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,28,33)(H,31,32)/b27-10+
InChIKeyQLTDMOYTDMCUFF-YPXUMCKCSA-N
MW486.41 g/mol
LogP3.13
Rot. Bonds7

About 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 22097194) has the molecular formula C23H17F3N4O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID22097194
Molecular FormulaC23H17F3N4O5
Molecular Weight486.41 g/mol
Exact Mass486.12
IUPAC Name2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(/C=N/OCc4ccccc4)c3)cc21
InChIInChI=1S/C23H17F3N4O5/c24-23(25,26)16-8-17-19(30(12-20(31)32)22(34)21(33)28-17)9-18(16)29-7-6-15(11-29)10-27-35-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,28,33)(H,31,32)/b27-10+
InChIKeyQLTDMOYTDMCUFF-YPXUMCKCSA-N
XLogP3.13
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 22097194) is 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(/C=N/OCc4ccccc4)c3)cc21.
What is the InChIKey of 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is QLTDMOYTDMCUFF-YPXUMCKCSA-N. The full InChI is InChI=1S/C23H17F3N4O5/c24-23(25,26)16-8-17-19(30(12-20(31)32)22(34)21(33)28-17)9-18(16)29-7-6-15(11-29)10-27-35-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,28,33)(H,31,32)/b27-10+.
What are the key properties of 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 486.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dioxo-7-[3-[(E)-phenylmethoxyiminomethyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22097194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).