4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C44H44F4N2O6 — CID 158250546

IUPAC4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2c(F)ccc(F)c2C1.Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(F)c(F)c3C2)c1CC(C)C
InChIInChI=1S/C22H23F2NO3.C22H21F2NO3/c1-12(2)9-16-13(3)5-4-6-15(16)20(26)25-22(21(27)28)10-14-7-8-18(23)19(24)17(14)11-22;1-12(2)9-15-13(3)5-4-6-14(15)20(26)25-22(21(27)28)10-16-17(11-22)19(24)8-7-18(16)23/h4-8,12H,9-11H2,1-3H3,(H,25,26)(H,27,28);4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyGGQUHFALWYXUAB-UHFFFAOYSA-N
MW772.84 g/mol
LogP7.87
Rot. Bonds9

About 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 158250546) has the molecular formula C44H44F4N2O6 and a molecular weight of 772.84 g/mol. Its IUPAC name is 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID158250546
Molecular FormulaC44H44F4N2O6
Molecular Weight772.84 g/mol
Exact Mass772.31
IUPAC Name4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2c(F)ccc(F)c2C1.Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(F)c(F)c3C2)c1CC(C)C
InChIInChI=1S/C22H23F2NO3.C22H21F2NO3/c1-12(2)9-16-13(3)5-4-6-15(16)20(26)25-22(21(27)28)10-14-7-8-18(23)19(24)17(14)11-22;1-12(2)9-15-13(3)5-4-6-14(15)20(26)25-22(21(27)28)10-16-17(11-22)19(24)8-7-18(16)23/h4-8,12H,9-11H2,1-3H3,(H,25,26)(H,27,28);4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyGGQUHFALWYXUAB-UHFFFAOYSA-N
XLogP7.87
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.84
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Related Compounds

(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 71044102
5-fluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160799
methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314342
5,6-difluoro-2-[(3-methyl-2-prop-1-enylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68589822
2-[(2-hex-2-enyl-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68720571
2-[[3-methyl-2-(2-methylpropanoyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160922
5,6-difluoro-2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;5,6-difluoro-2-[(3-methyl-2-propylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;ethyl 5,6-difluoro-2-[(2-iodo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate;methane;[(E)-prop-1-enyl]boronic acid
CID 157372766
ethyl 2-iodo-3-methylbenzoate;ethyl 3-methyl-2-(2-methylprop-1-enyl)benzoate;2-iodo-3-methylbenzoic acid;3-methyl-2-(2-methylprop-1-enyl)benzoic acid;3-methyl-2-(2-methylpropyl)benzoic acid
CID 160847669
2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid
CID 25160667
2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylic acid
CID 25159359
5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 59314103
2-[(2-cyclopentyl-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160673

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 158250546) is 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2c(F)ccc(F)c2C1.Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(F)c(F)c3C2)c1CC(C)C.
What is the InChIKey of 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is GGQUHFALWYXUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3.C22H21F2NO3/c1-12(2)9-16-13(3)5-4-6-15(16)20(26)25-22(21(27)28)10-14-7-8-18(23)19(24)17(14)11-22;1-12(2)9-15-13(3)5-4-6-14(15)20(26)25-22(21(27)28)10-16-17(11-22)19(24)8-7-18(16)23/h4-8,12H,9-11H2,1-3H3,(H,25,26)(H,27,28);4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 772.84 g/mol, XLogP of 7.87, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid;4,5-difluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 158250546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).