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

C26H21F2NO5 — CID 59206759

IUPAC4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C
InChIInChI=1S/C26H21F2NO5/c1-14-3-6-18(13-20(14)19-7-4-16(23(30)31)11-15(19)2)29-24(32)25(9-10-25)17-5-8-21-22(12-17)34-26(27,28)33-21/h3-8,11-13H,9-10H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyYWNRTHCGAXNGBZ-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.66
Rot. Bonds5

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

4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid (PubChem CID 59206759) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
PubChem CID59206759
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C
InChIInChI=1S/C26H21F2NO5/c1-14-3-6-18(13-20(14)19-7-4-16(23(30)31)11-15(19)2)29-24(32)25(9-10-25)17-5-8-21-22(12-17)34-26(27,28)33-21/h3-8,11-13H,9-10H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyYWNRTHCGAXNGBZ-UHFFFAOYSA-N
XLogP5.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 59206871
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206059
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
CID 159529583
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
CID 59206233
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(2-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59205976
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206955
4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid
CID 123809450
4-[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206722
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(1H-indol-5-yl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206227
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-methyl-3-(3-oxo-1H-2-benzofuran-5-yl)phenyl]cyclopropane-1-carboxamide
CID 25134323

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid (CID 59206759) is 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.
What is the InChIKey of 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid?
The InChIKey is YWNRTHCGAXNGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-14-3-6-18(13-20(14)19-7-4-16(23(30)31)11-15(19)2)29-24(32)25(9-10-25)17-5-8-21-22(12-17)34-26(27,28)33-21/h3-8,11-13H,9-10H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid?
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid has a molecular weight of 465.45 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 59206759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).