3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid

C25H20FNO5 — CID 59206233

IUPAC3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cc(C(=O)O)ccc1F
InChIInChI=1S/C25H20FNO5/c1-14-2-5-17(12-18(14)19-10-15(23(28)29)3-6-20(19)26)27-24(30)25(8-9-25)16-4-7-21-22(11-16)32-13-31-21/h2-7,10-12H,8-9,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyIFZCKHZGNOAWFC-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.90
Rot. Bonds5

About 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid

3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid (PubChem CID 59206233) has the molecular formula C25H20FNO5 and a molecular weight of 433.44 g/mol. Its IUPAC name is 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
PubChem CID59206233
Molecular FormulaC25H20FNO5
Molecular Weight433.44 g/mol
Exact Mass433.13
IUPAC Name3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cc(C(=O)O)ccc1F
InChIInChI=1S/C25H20FNO5/c1-14-2-5-17(12-18(14)19-10-15(23(28)29)3-6-20(19)26)27-24(30)25(8-9-25)16-4-7-21-22(11-16)32-13-31-21/h2-7,10-12H,8-9,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyIFZCKHZGNOAWFC-UHFFFAOYSA-N
XLogP4.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid with MolForge

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Related Compounds

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206059
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
CID 161430344
N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59206252
1-(1,3-benzodioxol-5-yl)-N-[3-(2,4-dimethylphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206111
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
4-[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206722
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen
CID 161340639
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen
CID 158648339
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-[4-fluoro-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206232

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid (CID 59206233) is 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid?
The InChIKey is IFZCKHZGNOAWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO5/c1-14-2-5-17(12-18(14)19-10-15(23(28)29)3-6-20(19)26)27-24(30)25(8-9-25)16-4-7-21-22(11-16)32-13-31-21/h2-7,10-12H,8-9,13H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid?
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid has a molecular weight of 433.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 59206233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).