2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid

C18H16Cl2O6 — CID 90997814

IUPAC2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
SMILESCc1cc(Cl)ccc1OC(CC(Oc1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H16Cl2O6/c1-10-8-12(20)4-7-14(10)26-16(18(23)24)9-15(17(21)22)25-13-5-2-11(19)3-6-13/h2-8,15-16H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyYOAQJWAAQVOZRE-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.06
Rot. Bonds8

About 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid

2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid (PubChem CID 90997814) has the molecular formula C18H16Cl2O6 and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
PubChem CID90997814
Molecular FormulaC18H16Cl2O6
Molecular Weight399.23 g/mol
Exact Mass398.03
IUPAC Name2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
SMILESCc1cc(Cl)ccc1OC(CC(Oc1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H16Cl2O6/c1-10-8-12(20)4-7-14(10)26-16(18(23)24)9-15(17(21)22)25-13-5-2-11(19)3-6-13/h2-8,15-16H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyYOAQJWAAQVOZRE-UHFFFAOYSA-N
XLogP4.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536865
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
1-(4-chloro-2-methylphenoxy)-1-(4-chlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
CID 70456934
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid (CID 90997814) is 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid is Cc1cc(Cl)ccc1OC(CC(Oc1ccc(Cl)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid?
The InChIKey is YOAQJWAAQVOZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O6/c1-10-8-12(20)4-7-14(10)26-16(18(23)24)9-15(17(21)22)25-13-5-2-11(19)3-6-13/h2-8,15-16H,9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid?
2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid has a molecular weight of 399.23 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid is sourced from PubChem (CID 90997814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).