(3-chlorobenzoyl) 3-chlorobenzoate

C14H8Cl2O3 — CID 587349

IUPAC(3-chlorobenzoyl) 3-chlorobenzoate
SMILESO=C(OC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C14H8Cl2O3/c15-11-5-1-3-9(7-11)13(17)19-14(18)10-4-2-6-12(16)8-10/h1-8H
InChIKeyNIHKFGMYMWGERR-UHFFFAOYSA-N
MW295.12 g/mol
LogP3.99
Rot. Bonds2

About (3-chlorobenzoyl) 3-chlorobenzoate

(3-chlorobenzoyl) 3-chlorobenzoate (PubChem CID 587349) has the molecular formula C14H8Cl2O3 and a molecular weight of 295.12 g/mol. Its IUPAC name is (3-chlorobenzoyl) 3-chlorobenzoate.

Molecular Properties

Compound Name(3-chlorobenzoyl) 3-chlorobenzoate
PubChem CID587349
Molecular FormulaC14H8Cl2O3
Molecular Weight295.12 g/mol
Exact Mass293.99
IUPAC Name(3-chlorobenzoyl) 3-chlorobenzoate
SMILESO=C(OC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C14H8Cl2O3/c15-11-5-1-3-9(7-11)13(17)19-14(18)10-4-2-6-12(16)8-10/h1-8H
InChIKeyNIHKFGMYMWGERR-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
3-Chlorobenzoic Acid
CID 447
Phenethyl Benzoate
CID 7194
m-Chloroperbenzoic acid
CID 70297
Cinnamyl benzoate
CID 5705112
Benzoic anhydride
CID 7167
Methyl 2,5-dichlorobenzoate
CID 17947
Bis(4-chlorobenzoyl) peroxide
CID 7179
Methyl 2-chlorobenzoate
CID 11895
Methyl 4-chlorobenzoate
CID 14307
3-(4-Chlorobenzal)phthalide, (Z)-
CID 6538043
Methyl 3-chlorobenzoate
CID 17946

Frequently Asked Questions

What is the IUPAC name of (3-chlorobenzoyl) 3-chlorobenzoate?
The IUPAC name of (3-chlorobenzoyl) 3-chlorobenzoate (CID 587349) is (3-chlorobenzoyl) 3-chlorobenzoate.
What is the SMILES notation for (3-chlorobenzoyl) 3-chlorobenzoate?
The canonical SMILES for (3-chlorobenzoyl) 3-chlorobenzoate is O=C(OC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorobenzoyl) 3-chlorobenzoate?
The InChIKey is NIHKFGMYMWGERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O3/c15-11-5-1-3-9(7-11)13(17)19-14(18)10-4-2-6-12(16)8-10/h1-8H.
What are the key properties of (3-chlorobenzoyl) 3-chlorobenzoate?
(3-chlorobenzoyl) 3-chlorobenzoate has a molecular weight of 295.12 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorobenzoyl) 3-chlorobenzoate is sourced from PubChem (CID 587349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).