benzoyl 2-chlorobenzoate;3-chlorophthalic acid

C22H14Cl2O7 — CID 174368233

IUPACbenzoyl 2-chlorobenzoate;3-chlorophthalic acid
SMILESO=C(O)c1cccc(Cl)c1C(=O)O.O=C(OC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C14H9ClO3.C8H5ClO4/c15-12-9-5-4-8-11(12)14(17)18-13(16)10-6-2-1-3-7-10;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-9H;1-3H,(H,10,11)(H,12,13)
InChIKeyFJVHIIOKQPXHGP-UHFFFAOYSA-N
MW461.25 g/mol
LogP5.07
Rot. Bonds4

About benzoyl 2-chlorobenzoate;3-chlorophthalic acid

benzoyl 2-chlorobenzoate;3-chlorophthalic acid (PubChem CID 174368233) has the molecular formula C22H14Cl2O7 and a molecular weight of 461.25 g/mol. Its IUPAC name is benzoyl 2-chlorobenzoate;3-chlorophthalic acid.

Molecular Properties

Compound Namebenzoyl 2-chlorobenzoate;3-chlorophthalic acid
PubChem CID174368233
Molecular FormulaC22H14Cl2O7
Molecular Weight461.25 g/mol
Exact Mass460.01
IUPAC Namebenzoyl 2-chlorobenzoate;3-chlorophthalic acid
SMILESO=C(O)c1cccc(Cl)c1C(=O)O.O=C(OC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C14H9ClO3.C8H5ClO4/c15-12-9-5-4-8-11(12)14(17)18-13(16)10-6-2-1-3-7-10;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-9H;1-3H,(H,10,11)(H,12,13)
InChIKeyFJVHIIOKQPXHGP-UHFFFAOYSA-N
XLogP5.07
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.25
LogP ≤ 55.07
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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Related Compounds

3-chlorophthalic acid;phthalic acid
CID 174649164
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
3-(2-oxo-2-phenylacetyl)phthalic acid
CID 23508695
4-[2-(4-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57485280
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991
[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
CID 21115380
CID 11251659
CID 11251659
2-(3-chloro-2-hydroxybenzoyl)benzoic acid
CID 15932724
benzoyl benzoate;benzoyl chloride
CID 157050310

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-chlorobenzoate;3-chlorophthalic acid?
The IUPAC name of benzoyl 2-chlorobenzoate;3-chlorophthalic acid (CID 174368233) is benzoyl 2-chlorobenzoate;3-chlorophthalic acid.
What is the SMILES notation for benzoyl 2-chlorobenzoate;3-chlorophthalic acid?
The canonical SMILES for benzoyl 2-chlorobenzoate;3-chlorophthalic acid is O=C(O)c1cccc(Cl)c1C(=O)O.O=C(OC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of benzoyl 2-chlorobenzoate;3-chlorophthalic acid?
The InChIKey is FJVHIIOKQPXHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO3.C8H5ClO4/c15-12-9-5-4-8-11(12)14(17)18-13(16)10-6-2-1-3-7-10;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-9H;1-3H,(H,10,11)(H,12,13).
What are the key properties of benzoyl 2-chlorobenzoate;3-chlorophthalic acid?
benzoyl 2-chlorobenzoate;3-chlorophthalic acid has a molecular weight of 461.25 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-chlorobenzoate;3-chlorophthalic acid is sourced from PubChem (CID 174368233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).