2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate

C22H10Cl2O6-2 — CID 22402593

IUPAC2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate
SMILESO=C(Cl)c1ccc(-c2ccc(C(=O)[O-])c(-c3ccc(C(=O)Cl)cc3)c2C(=O)[O-])cc1
InChIInChI=1S/C22H12Cl2O6/c23-19(25)13-5-1-11(2-6-13)15-9-10-16(21(27)28)17(18(15)22(29)30)12-3-7-14(8-4-12)20(24)26/h1-10H,(H,27,28)(H,29,30)/p-2
InChIKeyKRUQMZDKIQKFJN-UHFFFAOYSA-L
MW441.22 g/mol
LogP2.51
Rot. Bonds6

About 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate

2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate (PubChem CID 22402593) has the molecular formula C22H10Cl2O6-2 and a molecular weight of 441.22 g/mol. Its IUPAC name is 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate
PubChem CID22402593
Molecular FormulaC22H10Cl2O6-2
Molecular Weight441.22 g/mol
Exact Mass439.99
IUPAC Name2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate
SMILESO=C(Cl)c1ccc(-c2ccc(C(=O)[O-])c(-c3ccc(C(=O)Cl)cc3)c2C(=O)[O-])cc1
InChIInChI=1S/C22H12Cl2O6/c23-19(25)13-5-1-11(2-6-13)15-9-10-16(21(27)28)17(18(15)22(29)30)12-3-7-14(8-4-12)20(24)26/h1-10H,(H,27,28)(H,29,30)/p-2
InChIKeyKRUQMZDKIQKFJN-UHFFFAOYSA-L
XLogP2.51
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

tricyclo[5.2.2.12,6]dodeca-1(9),2,4,6(12),7,10-hexaene-3,12-dicarboxamide
CID 68734133
4-(2-phenylphenyl)benzoyl chloride
CID 141290738
4-[4-(1-chloroethenyl)phenyl]benzoyl chloride
CID 145140793
3-(4-carbonochloridoylphenyl)-4-phenylbenzoyl chloride
CID 87232900
4-(2,6-dimethylphenyl)benzoyl chloride
CID 87540667
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
3-(4-carboxybenzoyl)-2,6-diphenylbenzoic acid
CID 54084972
4-(4-hydroxyphenyl)benzoyl chloride
CID 87880031
4-methylbenzoyl chloride
CID 13405
dilithium;3-phenylphthalate
CID 130387255
barium(2+);3-phenylphthalate
CID 141391844
biphenylene-2,7-dicarbonyl chloride
CID 59041868

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate?
The IUPAC name of 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate (CID 22402593) is 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate?
The canonical SMILES for 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate is O=C(Cl)c1ccc(-c2ccc(C(=O)[O-])c(-c3ccc(C(=O)Cl)cc3)c2C(=O)[O-])cc1.
What is the InChIKey of 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate?
The InChIKey is KRUQMZDKIQKFJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H12Cl2O6/c23-19(25)13-5-1-11(2-6-13)15-9-10-16(21(27)28)17(18(15)22(29)30)12-3-7-14(8-4-12)20(24)26/h1-10H,(H,27,28)(H,29,30)/p-2.
What are the key properties of 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate?
2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate has a molecular weight of 441.22 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-carbonochloridoylphenyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 22402593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).