5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid

C16H13Cl3O4 — CID 67533473

IUPAC5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H7Cl3O2.C4H6O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16;1-3(2)4(5)6/h1-6,16H;1H2,2H3,(H,5,6)
InChIKeySQJPLBVMVJCFLD-UHFFFAOYSA-N
MW375.64 g/mol
LogP5.79
Rot. Bonds3

About 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid

5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid (PubChem CID 67533473) has the molecular formula C16H13Cl3O4 and a molecular weight of 375.64 g/mol. Its IUPAC name is 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid
PubChem CID67533473
Molecular FormulaC16H13Cl3O4
Molecular Weight375.64 g/mol
Exact Mass373.99
IUPAC Name5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H7Cl3O2.C4H6O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16;1-3(2)4(5)6/h1-6,16H;1H2,2H3,(H,5,6)
InChIKeySQJPLBVMVJCFLD-UHFFFAOYSA-N
XLogP5.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 66601504
5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550
1-[4-(2,4-dichlorophenoxy)-3-hydroxyphenyl]propan-1-one
CID 71733548
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
2-(2,4-dichlorophenoxy)-5-ethylphenol
CID 25023958
5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
CID 23656591
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
5-butyl-2-(2,4-dichlorophenoxy)phenol
CID 25023960
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
5-chloro-2-(2,4-dichlorophenoxy)phenol;1-hexadecylpyridin-1-ium;chloride
CID 67467806
1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid?
The IUPAC name of 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid (CID 67533473) is 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid.
What is the SMILES notation for 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid?
The canonical SMILES for 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid?
The InChIKey is SQJPLBVMVJCFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3O2.C4H6O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16;1-3(2)4(5)6/h1-6,16H;1H2,2H3,(H,5,6).
What are the key properties of 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid?
5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid has a molecular weight of 375.64 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid is sourced from PubChem (CID 67533473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).