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

C26H23NO5 — CID 59206059

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1C
InChIInChI=1S/C26H23NO5/c1-15-3-6-19(13-21(15)20-7-4-17(24(28)29)11-16(20)2)27-25(30)26(9-10-26)18-5-8-22-23(12-18)32-14-31-22/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyDNSDACSQBRFKPX-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.07
Rot. Bonds5

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid (PubChem CID 59206059) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
PubChem CID59206059
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1C
InChIInChI=1S/C26H23NO5/c1-15-3-6-19(13-21(15)20-7-4-17(24(28)29)11-16(20)2)27-25(30)26(9-10-26)18-5-8-22-23(12-18)32-14-31-22/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyDNSDACSQBRFKPX-UHFFFAOYSA-N
XLogP5.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
CID 59206233
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-[3-(2,4-dimethylphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206111
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
CID 161430344
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
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-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206670

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid (CID 59206059) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1C.
What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid?
The InChIKey is DNSDACSQBRFKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-15-3-6-19(13-21(15)20-7-4-17(24(28)29)11-16(20)2)27-25(30)26(9-10-26)18-5-8-22-23(12-18)32-14-31-22/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid has a molecular weight of 429.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 59206059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).