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

C27H22F2N2O4 — CID 156876223

IUPAC5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccc(F)cc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1
InChIInChI=1S/C27H22F2N2O4/c1-14-7-20(15(2)30-23-6-5-19(29)10-21(23)27(33)34)26-22(8-14)24(32)11-25(35-26)31-12-16-3-4-18(28)9-17(16)13-31/h3-11,15,30H,12-13H2,1-2H3,(H,33,34)
InChIKeyLTGTYLGZXDDICF-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.77
Rot. Bonds5

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

5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876223) has the molecular formula C27H22F2N2O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is 5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID156876223
Molecular FormulaC27H22F2N2O4
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccc(F)cc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1
InChIInChI=1S/C27H22F2N2O4/c1-14-7-20(15(2)30-23-6-5-19(29)10-21(23)27(33)34)26-22(8-14)24(32)11-25(35-26)31-12-16-3-4-18(28)9-17(16)13-31/h3-11,15,30H,12-13H2,1-2H3,(H,33,34)
InChIKeyLTGTYLGZXDDICF-UHFFFAOYSA-N
XLogP5.77
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 156876223) is 5-fluoro-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 5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccc(F)cc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1.
What is the InChIKey of 5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is LTGTYLGZXDDICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O4/c1-14-7-20(15(2)30-23-6-5-19(29)10-21(23)27(33)34)26-22(8-14)24(32)11-25(35-26)31-12-16-3-4-18(28)9-17(16)13-31/h3-11,15,30H,12-13H2,1-2H3,(H,33,34).
What are the key properties of 5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 476.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).