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

C27H23FN2O4 — CID 156876434

IUPAC2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1
InChIInChI=1S/C27H23FN2O4/c1-15-9-21(16(2)29-23-6-4-3-5-20(23)27(32)33)26-22(10-15)24(31)12-25(34-26)30-13-17-7-8-19(28)11-18(17)14-30/h3-12,16,29H,13-14H2,1-2H3,(H,32,33)
InChIKeyJTEDMQKUEQXTQL-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.63
Rot. Bonds5

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

2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876434) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID156876434
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1
InChIInChI=1S/C27H23FN2O4/c1-15-9-21(16(2)29-23-6-4-3-5-20(23)27(32)33)26-22(10-15)24(31)12-25(34-26)30-13-17-7-8-19(28)11-18(17)14-30/h3-12,16,29H,13-14H2,1-2H3,(H,32,33)
InChIKeyJTEDMQKUEQXTQL-UHFFFAOYSA-N
XLogP5.63
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.63
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)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 156876434) is 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1.
What is the InChIKey of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is JTEDMQKUEQXTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-15-9-21(16(2)29-23-6-4-3-5-20(23)27(32)33)26-22(10-15)24(31)12-25(34-26)30-13-17-7-8-19(28)11-18(17)14-30/h3-12,16,29H,13-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 458.49 g/mol, XLogP of 5.63, 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)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).