2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione

C13H7Cl3O4 — CID 10404609

IUPAC2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(OC2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)cc1
InChIInChI=1S/C13H7Cl3O4/c1-19-6-2-4-7(5-3-6)20-13-10(16)11(17)8(14)9(15)12(13)18/h2-5H,1H3
InChIKeyWUWPRFMCZOCCTB-UHFFFAOYSA-N
MW333.55 g/mol
LogP3.37
Rot. Bonds3

About 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione

2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10404609) has the molecular formula C13H7Cl3O4 and a molecular weight of 333.55 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione
PubChem CID10404609
Molecular FormulaC13H7Cl3O4
Molecular Weight333.55 g/mol
Exact Mass331.94
IUPAC Name2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(OC2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)cc1
InChIInChI=1S/C13H7Cl3O4/c1-19-6-2-4-7(5-3-6)20-13-10(16)11(17)8(14)9(15)12(13)18/h2-5H,1H3
InChIKeyWUWPRFMCZOCCTB-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
CID 12620326
1-ethenyl-4-methoxybenzene;3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione
CID 139092302
4-chloro-5-(4-methoxyphenyl)furan-2,3-dione
CID 13308165
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
1,3-bis(4-methoxyphenoxy)benzene
CID 629519
2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
CID 70468705
anisole;methanesulfonyl chloride
CID 162217178
3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one
CID 139257513
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione
CID 10639031
ethane;1-methoxy-4-(4-methylphenoxy)benzene;sulfur monoxide
CID 91209459

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione (CID 10404609) is 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione is COc1ccc(OC2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)cc1.
What is the InChIKey of 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WUWPRFMCZOCCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3O4/c1-19-6-2-4-7(5-3-6)20-13-10(16)11(17)8(14)9(15)12(13)18/h2-5H,1H3.
What are the key properties of 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 333.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10404609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).