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

C25H18ClF2NO5 — CID 59206802

IUPAC3-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-c1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C25H18ClF2NO5/c1-13-2-4-18(12-19(13)14-8-15(22(30)31)10-17(26)9-14)29-23(32)24(6-7-24)16-3-5-20-21(11-16)34-25(27,28)33-20/h2-5,8-12H,6-7H2,1H3,(H,29,32)(H,30,31)
InChIKeyGSHXOENWGVSGRC-UHFFFAOYSA-N
MW485.87 g/mol
LogP6.01
Rot. Bonds5

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

3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid (PubChem CID 59206802) has the molecular formula C25H18ClF2NO5 and a molecular weight of 485.87 g/mol. Its IUPAC name is 3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
PubChem CID59206802
Molecular FormulaC25H18ClF2NO5
Molecular Weight485.87 g/mol
Exact Mass485.08
IUPAC Name3-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-c1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C25H18ClF2NO5/c1-13-2-4-18(12-19(13)14-8-15(22(30)31)10-17(26)9-14)29-23(32)24(6-7-24)16-3-5-20-21(11-16)34-25(27,28)33-20/h2-5,8-12H,6-7H2,1H3,(H,29,32)(H,30,31)
InChIKeyGSHXOENWGVSGRC-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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The IUPAC name of 3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid (CID 59206802) is 3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The canonical SMILES for 3-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-c1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
The InChIKey is GSHXOENWGVSGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2NO5/c1-13-2-4-18(12-19(13)14-8-15(22(30)31)10-17(26)9-14)29-23(32)24(6-7-24)16-3-5-20-21(11-16)34-25(27,28)33-20/h2-5,8-12H,6-7H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid?
3-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 3-chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 59206802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).