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

C26H25NO5 — CID 161340639

IUPAC3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen
SMILESCc1cc(C(=O)O)cc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c1.[H][H]
InChIInChI=1S/C26H23NO5.H2/c1-15-9-17(11-18(10-15)24(28)29)21-13-20(5-3-16(21)2)27-25(30)26(7-8-26)19-4-6-22-23(12-19)32-14-31-22;/h3-6,9-13H,7-8,14H2,1-2H3,(H,27,30)(H,28,29);1H
InChIKeyVMPRTKYDVBFRNT-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.31
Rot. Bonds5

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

3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen (PubChem CID 161340639) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen.

Molecular Properties

Compound Name3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen
PubChem CID161340639
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen
SMILESCc1cc(C(=O)O)cc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c1.[H][H]
InChIInChI=1S/C26H23NO5.H2/c1-15-9-17(11-18(10-15)24(28)29)21-13-20(5-3-16(21)2)27-25(30)26(7-8-26)19-4-6-22-23(12-19)32-14-31-22;/h3-6,9-13H,7-8,14H2,1-2H3,(H,27,30)(H,28,29);1H
InChIKeyVMPRTKYDVBFRNT-UHFFFAOYSA-N
XLogP5.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
CID 161430344
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206059
N-[3-(3-amino-4-methylphenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159139992
4-[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206722
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
CID 59206233
1-(1,3-benzodioxol-5-yl)-N-[3-(2,4-dimethylphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206111
N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157165514
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157179186
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen?
The IUPAC name of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen (CID 161340639) is 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen.
What is the SMILES notation for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen?
The canonical SMILES for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen is Cc1cc(C(=O)O)cc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)c1.[H][H].
What is the InChIKey of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen?
The InChIKey is VMPRTKYDVBFRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5.H2/c1-15-9-17(11-18(10-15)24(28)29)21-13-20(5-3-16(21)2)27-25(30)26(7-8-26)19-4-6-22-23(12-19)32-14-31-22;/h3-6,9-13H,7-8,14H2,1-2H3,(H,27,30)(H,28,29);1H.
What are the key properties of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen?
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen has a molecular weight of 431.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen is sourced from PubChem (CID 161340639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).