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

C25H18ClF2NO5 — CID 59206615

IUPAC2-chloro-5-[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-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C25H18ClF2NO5/c1-13-2-5-16(12-17(13)14-3-6-19(26)18(10-14)22(30)31)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)
InChIKeyLBDJQRVITSETPU-UHFFFAOYSA-N
MW485.87 g/mol
LogP6.01
Rot. Bonds5

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

2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid (PubChem CID 59206615) has the molecular formula C25H18ClF2NO5 and a molecular weight of 485.87 g/mol. Its IUPAC name is 2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
PubChem CID59206615
Molecular FormulaC25H18ClF2NO5
Molecular Weight485.87 g/mol
Exact Mass485.08
IUPAC Name2-chloro-5-[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-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C25H18ClF2NO5/c1-13-2-5-16(12-17(13)14-3-6-19(26)18(10-14)22(30)31)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)
InChIKeyLBDJQRVITSETPU-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 2-chloro-5-[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 2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid (CID 59206615) is 2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[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-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The InChIKey is LBDJQRVITSETPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2NO5/c1-13-2-5-16(12-17(13)14-3-6-19(26)18(10-14)22(30)31)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 2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
2-chloro-5-[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 2-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 59206615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).