2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid

C26H23Cl5O9 — CID 11686101

IUPAC2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.Cc1cc(Cl)ccc1OC(C)C(=O)O.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11ClO3.2C8H6Cl2O3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h3-5,7H,1-2H3,(H,12,13);2-3H,1H3,(H,11,12);1-3H,4H2,(H,11,12)
InChIKeyDITVGQSHKRMAFG-UHFFFAOYSA-N
MW656.73 g/mol
LogP7.66
Rot. Bonds8

About 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid

2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid (PubChem CID 11686101) has the molecular formula C26H23Cl5O9 and a molecular weight of 656.73 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid
PubChem CID11686101
Molecular FormulaC26H23Cl5O9
Molecular Weight656.73 g/mol
Exact Mass653.98
IUPAC Name2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.Cc1cc(Cl)ccc1OC(C)C(=O)O.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11ClO3.2C8H6Cl2O3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h3-5,7H,1-2H3,(H,12,13);2-3H,1H3,(H,11,12);1-3H,4H2,(H,11,12)
InChIKeyDITVGQSHKRMAFG-UHFFFAOYSA-N
XLogP7.66
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid (CID 11686101) is 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.Cc1cc(Cl)ccc1OC(C)C(=O)O.O=C(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The InChIKey is DITVGQSHKRMAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3.2C8H6Cl2O3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h3-5,7H,1-2H3,(H,12,13);2-3H,1H3,(H,11,12);1-3H,4H2,(H,11,12).
What are the key properties of 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid?
2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid has a molecular weight of 656.73 g/mol, XLogP of 7.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid is sourced from PubChem (CID 11686101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).