3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid

C26H22FNO5 — CID 59506676

IUPAC3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(C)(F)O4)CC2)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H22FNO5/c1-15-6-8-19(14-20(15)16-4-3-5-17(12-16)23(29)30)28-24(31)26(10-11-26)18-7-9-21-22(13-18)33-25(2,27)32-21/h3-9,12-14H,10-11H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyMYFFUWULSYKPID-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.44
Rot. Bonds5

About 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid

3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid (PubChem CID 59506676) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
PubChem CID59506676
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(C)(F)O4)CC2)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H22FNO5/c1-15-6-8-19(14-20(15)16-4-3-5-17(12-16)23(29)30)28-24(31)26(10-11-26)18-7-9-21-22(13-18)33-25(2,27)32-21/h3-9,12-14H,10-11H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyMYFFUWULSYKPID-UHFFFAOYSA-N
XLogP5.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The IUPAC name of 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid (CID 59506676) is 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The canonical SMILES for 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(C)(F)O4)CC2)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The InChIKey is MYFFUWULSYKPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-15-6-8-19(14-20(15)16-4-3-5-17(12-16)23(29)30)28-24(31)26(10-11-26)18-7-9-21-22(13-18)33-25(2,27)32-21/h3-9,12-14H,10-11H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid has a molecular weight of 447.46 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 59506676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).