4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol

C23H21Cl3O5 — CID 139587066

IUPAC4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol
SMILESCOc1c(O)c(O)cc(Oc2c(C)c(C)c(Oc3c(C)cccc3Cl)c(C)c2Cl)c1Cl
InChIInChI=1S/C23H21Cl3O5/c1-10-7-6-8-14(24)20(10)31-21-11(2)12(3)22(17(25)13(21)4)30-16-9-15(27)19(28)23(29-5)18(16)26/h6-9,27-28H,1-5H3
InChIKeyNEHFAEVGPMAOKI-UHFFFAOYSA-N
MW483.78 g/mol
LogP7.88
Rot. Bonds5

About 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol

4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol (PubChem CID 139587066) has the molecular formula C23H21Cl3O5 and a molecular weight of 483.78 g/mol. Its IUPAC name is 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol
PubChem CID139587066
Molecular FormulaC23H21Cl3O5
Molecular Weight483.78 g/mol
Exact Mass482.05
IUPAC Name4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol
SMILESCOc1c(O)c(O)cc(Oc2c(C)c(C)c(Oc3c(C)cccc3Cl)c(C)c2Cl)c1Cl
InChIInChI=1S/C23H21Cl3O5/c1-10-7-6-8-14(24)20(10)31-21-11(2)12(3)22(17(25)13(21)4)30-16-9-15(27)19(28)23(29-5)18(16)26/h6-9,27-28H,1-5H3
InChIKeyNEHFAEVGPMAOKI-UHFFFAOYSA-N
XLogP7.88
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol?
The IUPAC name of 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol (CID 139587066) is 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol?
The canonical SMILES for 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol is COc1c(O)c(O)cc(Oc2c(C)c(C)c(Oc3c(C)cccc3Cl)c(C)c2Cl)c1Cl.
What is the InChIKey of 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol?
The InChIKey is NEHFAEVGPMAOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3O5/c1-10-7-6-8-14(24)20(10)31-21-11(2)12(3)22(17(25)13(21)4)30-16-9-15(27)19(28)23(29-5)18(16)26/h6-9,27-28H,1-5H3.
What are the key properties of 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol?
4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol has a molecular weight of 483.78 g/mol, XLogP of 7.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 139587066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).