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

C16H12Cl4O6 — CID 24735

IUPAC3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/2C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h2-3H,1H3,(H,11,12);1-3H,4H2,(H,11,12)
InChIKeyCGORFGZRAYOMBV-UHFFFAOYSA-N
MW442.08 g/mol
LogP5.16
Rot. Bonds5

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

3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid (PubChem CID 24735) has the molecular formula C16H12Cl4O6 and a molecular weight of 442.08 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid
PubChem CID24735
Molecular FormulaC16H12Cl4O6
Molecular Weight442.08 g/mol
Exact Mass439.94
IUPAC Name3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/2C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h2-3H,1H3,(H,11,12);1-3H,4H2,(H,11,12)
InChIKeyCGORFGZRAYOMBV-UHFFFAOYSA-N
XLogP5.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.08
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid (CID 24735) is 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.O=C(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid?
The InChIKey is CGORFGZRAYOMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h2-3H,1H3,(H,11,12);1-3H,4H2,(H,11,12).
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid?
3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid has a molecular weight of 442.08 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid is sourced from PubChem (CID 24735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).