2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid

C20H14ClFN2O4 — CID 166020837

IUPAC2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(-c3ncc(CC(=O)O)cn3)c2O1
InChIInChI=1S/C20H14ClFN2O4/c1-20(14-6-5-12(21)8-15(14)22)27-16-4-2-3-13(18(16)28-20)19-23-9-11(10-24-19)7-17(25)26/h2-6,8-10H,7H2,1H3,(H,25,26)
InChIKeyDVQSIXFDSWCFRN-UHFFFAOYSA-N
MW400.79 g/mol
LogP4.21
Rot. Bonds4

About 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid

2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid (PubChem CID 166020837) has the molecular formula C20H14ClFN2O4 and a molecular weight of 400.79 g/mol. Its IUPAC name is 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid
PubChem CID166020837
Molecular FormulaC20H14ClFN2O4
Molecular Weight400.79 g/mol
Exact Mass400.06
IUPAC Name2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(-c3ncc(CC(=O)O)cn3)c2O1
InChIInChI=1S/C20H14ClFN2O4/c1-20(14-6-5-12(21)8-15(14)22)27-16-4-2-3-13(18(16)28-20)19-23-9-11(10-24-19)7-17(25)26/h2-6,8-10H,7H2,1H3,(H,25,26)
InChIKeyDVQSIXFDSWCFRN-UHFFFAOYSA-N
XLogP4.21
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1,2,3,6-tetrahydropyridine
CID 166782146
5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyran-2-ol
CID 166020825
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189314
methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 164520179
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164544888
5-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pentane-1,4-dione
CID 166020653
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156813683
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 156813636
2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813665
(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylimidazol-4-yl]prop-2-enoic acid
CID 168817241
4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 171472696
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid
CID 168817332

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid (CID 166020837) is 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3ncc(CC(=O)O)cn3)c2O1.
What is the InChIKey of 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid?
The InChIKey is DVQSIXFDSWCFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O4/c1-20(14-6-5-12(21)8-15(14)22)27-16-4-2-3-13(18(16)28-20)19-23-9-11(10-24-19)7-17(25)26/h2-6,8-10H,7H2,1H3,(H,25,26).
What are the key properties of 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid?
2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid has a molecular weight of 400.79 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 166020837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).