2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid

C25H22ClNO6 — CID 11374771

IUPAC2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid
SMILESCc1cc(OCC2Oc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIInChI=1S/C25H22ClNO6/c1-14-9-17(31-13-23-32-20-5-3-4-6-21(20)33-23)10-15(2)24(14)25(30)27-19-11-16(12-22(28)29)7-8-18(19)26/h3-11,23H,12-13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyXSFZHYKNQFWKCB-UHFFFAOYSA-N
MW467.91 g/mol
LogP5.01
Rot. Bonds7

About 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid

2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid (PubChem CID 11374771) has the molecular formula C25H22ClNO6 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid
PubChem CID11374771
Molecular FormulaC25H22ClNO6
Molecular Weight467.91 g/mol
Exact Mass467.11
IUPAC Name2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid
SMILESCc1cc(OCC2Oc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIInChI=1S/C25H22ClNO6/c1-14-9-17(31-13-23-32-20-5-3-4-6-21(20)33-23)10-15(2)24(14)25(30)27-19-11-16(12-22(28)29)7-8-18(19)26/h3-11,23H,12-13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyXSFZHYKNQFWKCB-UHFFFAOYSA-N
XLogP5.01
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.91
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-3-[[2,6-dimethyl-4-[[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11375038
2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11409320
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
CID 11431240
2-[4-chloro-3-[[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
CID 11465472
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
CID 57396336
2-Chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206615
4-Chloro-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206681
3-Chloro-5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206802
3-[5-[[1-(2-Fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59506676
2-[3-[[4-[[(2R)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-2-fluoro-6-methylbenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
CID 66781698
2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid
CID 66781776
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid
CID 66781784

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid?
The IUPAC name of 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid (CID 11374771) is 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid is Cc1cc(OCC2Oc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl.
What is the InChIKey of 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid?
The InChIKey is XSFZHYKNQFWKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO6/c1-14-9-17(31-13-23-32-20-5-3-4-6-21(20)33-23)10-15(2)24(14)25(30)27-19-11-16(12-22(28)29)7-8-18(19)26/h3-11,23H,12-13H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid?
2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid has a molecular weight of 467.91 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid is sourced from PubChem (CID 11374771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).