2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid

C27H21FN2O4 — CID 166772952

IUPAC2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid
SMILESCCN(c1ccccc1C(=O)O)c1cc(F)cc2c(=O)c(C)c(-n3cc4ccccc4c3)oc12
InChIInChI=1S/C27H21FN2O4/c1-3-30(22-11-7-6-10-20(22)27(32)33)23-13-19(28)12-21-24(31)16(2)26(34-25(21)23)29-14-17-8-4-5-9-18(17)15-29/h4-15H,3H2,1-2H3,(H,32,33)
InChIKeyFXXPSJGDZCIPIM-UHFFFAOYSA-N
MW456.47 g/mol
LogP6.04
Rot. Bonds5

About 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid

2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid (PubChem CID 166772952) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid
PubChem CID166772952
Molecular FormulaC27H21FN2O4
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Name2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid
SMILESCCN(c1ccccc1C(=O)O)c1cc(F)cc2c(=O)c(C)c(-n3cc4ccccc4c3)oc12
InChIInChI=1S/C27H21FN2O4/c1-3-30(22-11-7-6-10-20(22)27(32)33)23-13-19(28)12-21-24(31)16(2)26(34-25(21)23)29-14-17-8-4-5-9-18(17)15-29/h4-15H,3H2,1-2H3,(H,32,33)
InChIKeyFXXPSJGDZCIPIM-UHFFFAOYSA-N
XLogP6.04
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid with MolForge

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Related Compounds

2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid
CID 166772845
2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772953
2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876614
N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide
CID 166772995
2-(N-ethyl-2-methylanilino)-3-fluorobenzoic acid
CID 63537295
2-[ethyl-[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 152740170
2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
CID 166111301
1-[2-(N-ethyl-2-methylanilino)-5-fluorophenyl]ethanone
CID 28556004
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
2-(N-butylanilino)benzoic acid
CID 64586364
2-(N-benzyl-2,3-dimethylanilino)benzoic acid
CID 163729713

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid?
The IUPAC name of 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid (CID 166772952) is 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid.
What is the SMILES notation for 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid?
The canonical SMILES for 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid is CCN(c1ccccc1C(=O)O)c1cc(F)cc2c(=O)c(C)c(-n3cc4ccccc4c3)oc12.
What is the InChIKey of 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid?
The InChIKey is FXXPSJGDZCIPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-3-30(22-11-7-6-10-20(22)27(32)33)23-13-19(28)12-21-24(31)16(2)26(34-25(21)23)29-14-17-8-4-5-9-18(17)15-29/h4-15H,3H2,1-2H3,(H,32,33).
What are the key properties of 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid?
2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid has a molecular weight of 456.47 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid is sourced from PubChem (CID 166772952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).