(3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate

C14H6Cl4O5 — CID 174951975

IUPAC(3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate
SMILESO=C(OC(=O)c1c(Cl)ccc(Cl)c1O)c1c(Cl)ccc(Cl)c1O
InChIInChI=1S/C14H6Cl4O5/c15-5-1-3-7(17)11(19)9(5)13(21)23-14(22)10-6(16)2-4-8(18)12(10)20/h1-4,19-20H
InChIKeyYOOBHZRGQXEEBH-UHFFFAOYSA-N
MW396.01 g/mol
LogP4.71
Rot. Bonds2

About (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate

(3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate (PubChem CID 174951975) has the molecular formula C14H6Cl4O5 and a molecular weight of 396.01 g/mol. Its IUPAC name is (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate.

Molecular Properties

Compound Name(3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate
PubChem CID174951975
Molecular FormulaC14H6Cl4O5
Molecular Weight396.01 g/mol
Exact Mass393.90
IUPAC Name(3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate
SMILESO=C(OC(=O)c1c(Cl)ccc(Cl)c1O)c1c(Cl)ccc(Cl)c1O
InChIInChI=1S/C14H6Cl4O5/c15-5-1-3-7(17)11(19)9(5)13(21)23-14(22)10-6(16)2-4-8(18)12(10)20/h1-4,19-20H
InChIKeyYOOBHZRGQXEEBH-UHFFFAOYSA-N
XLogP4.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.01
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate?
The IUPAC name of (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate (CID 174951975) is (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate.
What is the SMILES notation for (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate?
The canonical SMILES for (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate is O=C(OC(=O)c1c(Cl)ccc(Cl)c1O)c1c(Cl)ccc(Cl)c1O.
What is the InChIKey of (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate?
The InChIKey is YOOBHZRGQXEEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl4O5/c15-5-1-3-7(17)11(19)9(5)13(21)23-14(22)10-6(16)2-4-8(18)12(10)20/h1-4,19-20H.
What are the key properties of (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate?
(3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate has a molecular weight of 396.01 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-hydroxybenzoyl) 3,6-dichloro-2-hydroxybenzoate is sourced from PubChem (CID 174951975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).