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

C22H21F2NO3 — CID 25102804

IUPAC4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)c(F)c2C1
InChIInChI=1S/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/h4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyBMBSLTRHUKLFAS-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.05
Rot. Bonds4

About 4,5-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-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 25102804) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is 4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID25102804
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Name4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)c(F)c2C1
InChIInChI=1S/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/h4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyBMBSLTRHUKLFAS-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

CID 25160672
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CID 16066628
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CID 25159359
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CID 25159363
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CID 25159482
CID 25159482
CID 25159484
CID 25159484
CID 25159485
CID 25159485
CID 25159486
CID 25159486
CID 25160669
CID 25160669
CID 25160671
CID 25160671
CID 25160673
CID 25160673
CID 25160797
CID 25160797

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 25102804) is 4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(F)c(F)c2C1.
What is the InChIKey of 4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is BMBSLTRHUKLFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/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/h4-9H,10-11H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 4,5-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-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 385.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 25102804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).