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

C25H18ClF2NO5 — CID 59206681

IUPAC4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C25H18ClF2NO5/c1-13-2-5-16(12-17(13)18-10-14(22(30)31)3-6-19(18)26)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20/h2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31)
InChIKeyIIWYMYRSJVMYFZ-UHFFFAOYSA-N
MW485.87 g/mol
LogP6.01
Rot. Bonds5

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

4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid (PubChem CID 59206681) has the molecular formula C25H18ClF2NO5 and a molecular weight of 485.87 g/mol. Its IUPAC name is 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
PubChem CID59206681
Molecular FormulaC25H18ClF2NO5
Molecular Weight485.87 g/mol
Exact Mass485.08
IUPAC Name4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C25H18ClF2NO5/c1-13-2-5-16(12-17(13)18-10-14(22(30)31)3-6-19(18)26)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20/h2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31)
InChIKeyIIWYMYRSJVMYFZ-UHFFFAOYSA-N
XLogP6.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.87
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid (CID 59206681) is 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The InChIKey is IIWYMYRSJVMYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2NO5/c1-13-2-5-16(12-17(13)18-10-14(22(30)31)3-6-19(18)26)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20/h2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid has a molecular weight of 485.87 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 59206681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).