2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

C28H22F4N2O4 — CID 156876637

IUPAC2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESCc1c(N2Cc3ccc(F)cc3C2)oc2c(C(C)Nc3ccccc3C(=O)O)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C28H22F4N2O4/c1-14-24(35)22-11-18(28(30,31)32)10-21(15(2)33-23-6-4-3-5-20(23)27(36)37)25(22)38-26(14)34-12-16-7-8-19(29)9-17(16)13-34/h3-11,15,33H,12-13H2,1-2H3,(H,36,37)
InChIKeyKQRHRDRMGLMTHK-UHFFFAOYSA-N
MW526.49 g/mol
LogP6.65
Rot. Bonds5

About 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid

2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876637) has the molecular formula C28H22F4N2O4 and a molecular weight of 526.49 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
PubChem CID156876637
Molecular FormulaC28H22F4N2O4
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Name2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
SMILESCc1c(N2Cc3ccc(F)cc3C2)oc2c(C(C)Nc3ccccc3C(=O)O)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C28H22F4N2O4/c1-14-24(35)22-11-18(28(30,31)32)10-21(15(2)33-23-6-4-3-5-20(23)27(36)37)25(22)38-26(14)34-12-16-7-8-19(29)9-17(16)13-34/h3-11,15,33H,12-13H2,1-2H3,(H,36,37)
InChIKeyKQRHRDRMGLMTHK-UHFFFAOYSA-N
XLogP6.65
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid (CID 156876637) is 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is Cc1c(N2Cc3ccc(F)cc3C2)oc2c(C(C)Nc3ccccc3C(=O)O)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
The InChIKey is KQRHRDRMGLMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O4/c1-14-24(35)22-11-18(28(30,31)32)10-21(15(2)33-23-6-4-3-5-20(23)27(36)37)25(22)38-26(14)34-12-16-7-8-19(29)9-17(16)13-34/h3-11,15,33H,12-13H2,1-2H3,(H,36,37).
What are the key properties of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 526.49 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).