[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate

C31H24FN3O3 — CID 23831399

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4ccc(F)cc4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H24FN3O3/c1-19-3-7-21(8-4-19)29-30(22-9-5-20(2)6-10-22)35-27-17-23(11-16-26(27)34-29)31(37)38-18-28(36)33-25-14-12-24(32)13-15-25/h3-17H,18H2,1-2H3,(H,33,36)
InChIKeyWGVAZGIDSQEIPP-UHFFFAOYSA-N
MW505.55 g/mol
LogP6.52
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (PubChem CID 23831399) has the molecular formula C31H24FN3O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
PubChem CID23831399
Molecular FormulaC31H24FN3O3
Molecular Weight505.55 g/mol
Exact Mass505.18
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4ccc(F)cc4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H24FN3O3/c1-19-3-7-21(8-4-19)29-30(22-9-5-20(2)6-10-22)35-27-17-23(11-16-26(27)34-29)31(37)38-18-28(36)33-25-14-12-24(32)13-15-25/h3-17H,18H2,1-2H3,(H,33,36)
InChIKeyWGVAZGIDSQEIPP-UHFFFAOYSA-N
XLogP6.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744301
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23773440
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677351
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23887917
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
CID 118453878
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(4-methylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485173

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (CID 23831399) is [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4ccc(F)cc4)cc3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The InChIKey is WGVAZGIDSQEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-19-3-7-21(8-4-19)29-30(22-9-5-20(2)6-10-22)35-27-17-23(11-16-26(27)34-29)31(37)38-18-28(36)33-25-14-12-24(32)13-15-25/h3-17H,18H2,1-2H3,(H,33,36).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23831399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).