2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid

C17H14Cl2O6 — CID 154145035

IUPAC2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
SMILESCc1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1C)(C(=O)O)C(=O)O
InChIInChI=1S/C17H14Cl2O6/c1-9-7-11(18)3-5-13(9)24-17(15(20)21,16(22)23)25-14-6-4-12(19)8-10(14)2/h3-8H,1-2H3,(H,20,21)(H,22,23)
InChIKeyIXXZDXHQCSDFHZ-UHFFFAOYSA-N
MW385.20 g/mol
LogP3.93
Rot. Bonds6

About 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid

2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid (PubChem CID 154145035) has the molecular formula C17H14Cl2O6 and a molecular weight of 385.20 g/mol. Its IUPAC name is 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
PubChem CID154145035
Molecular FormulaC17H14Cl2O6
Molecular Weight385.20 g/mol
Exact Mass384.02
IUPAC Name2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
SMILESCc1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1C)(C(=O)O)C(=O)O
InChIInChI=1S/C17H14Cl2O6/c1-9-7-11(18)3-5-13(9)24-17(15(20)21,16(22)23)25-14-6-4-12(19)8-10(14)2/h3-8H,1-2H3,(H,20,21)(H,22,23)
InChIKeyIXXZDXHQCSDFHZ-UHFFFAOYSA-N
XLogP3.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
2-hydroxyethyl 2,2-bis(4-chloro-2-methylphenoxy)propanoate
CID 175136143
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 79084151
4-chloro-2-methyl-1-(2-methylbut-3-yn-2-yloxy)benzene
CID 126727889
1-(1-bromo-2-methylpropan-2-yl)oxy-4-chloro-2-methylbenzene
CID 82093771
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
2-(4-chloro-2-methylphenoxy)-N-(2,6-difluorophenyl)-2,2-difluoroacetamide
CID 1483207
(4-chloro-2-methylphenyl) 2-methylpropaneperoxoate
CID 174254263
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid?
The IUPAC name of 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid (CID 154145035) is 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid.
What is the SMILES notation for 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid?
The canonical SMILES for 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid is Cc1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1C)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid?
The InChIKey is IXXZDXHQCSDFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O6/c1-9-7-11(18)3-5-13(9)24-17(15(20)21,16(22)23)25-14-6-4-12(19)8-10(14)2/h3-8H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid?
2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid has a molecular weight of 385.20 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid is sourced from PubChem (CID 154145035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).