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

C26H21F2NO6 — CID 59206871

IUPAC3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C
InChIInChI=1S/C26H21F2NO6/c1-14-3-6-17(13-18(14)19-11-15(23(30)31)4-7-20(19)33-2)29-24(32)25(9-10-25)16-5-8-21-22(12-16)35-26(27,28)34-21/h3-8,11-13H,9-10H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyGFCRSIHEDCICER-UHFFFAOYSA-N
MW481.45 g/mol
LogP5.36
Rot. Bonds6

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

3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid (PubChem CID 59206871) has the molecular formula C26H21F2NO6 and a molecular weight of 481.45 g/mol. Its IUPAC name is 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
PubChem CID59206871
Molecular FormulaC26H21F2NO6
Molecular Weight481.45 g/mol
Exact Mass481.13
IUPAC Name3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C
InChIInChI=1S/C26H21F2NO6/c1-14-3-6-17(13-18(14)19-11-15(23(30)31)4-7-20(19)33-2)29-24(32)25(9-10-25)16-5-8-21-22(12-16)35-26(27,28)34-21/h3-8,11-13H,9-10H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyGFCRSIHEDCICER-UHFFFAOYSA-N
XLogP5.36
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 71174148
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(2-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59205976
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]-3-methylbenzoic acid
CID 59206059
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
CID 159529583
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206955
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid
CID 59165949
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
4-[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206722
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(1H-indol-5-yl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206227

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid (CID 59206871) is 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.
What is the InChIKey of 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid?
The InChIKey is GFCRSIHEDCICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO6/c1-14-3-6-17(13-18(14)19-11-15(23(30)31)4-7-20(19)33-2)29-24(32)25(9-10-25)16-5-8-21-22(12-16)35-26(27,28)34-21/h3-8,11-13H,9-10H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid?
3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid has a molecular weight of 481.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid is sourced from PubChem (CID 59206871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).