4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)

C25H24Cl4N2O11 — CID 67650457

IUPAC4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)
SMILESCCC(Cl)(Cl)C(N)=O.CCC(Cl)(Cl)C(N)=O.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H10O9.2C4H7Cl2NO/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;2*1-2-4(5,6)3(7)8/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*2H2,1H3,(H2,7,8)
InChIKeyXQQXZCWAXXWDMH-UHFFFAOYSA-N
MW670.28 g/mol
LogP3.82
Rot. Bonds10

About 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)

4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide) (PubChem CID 67650457) has the molecular formula C25H24Cl4N2O11 and a molecular weight of 670.28 g/mol. Its IUPAC name is 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide).

Molecular Properties

Compound Name4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)
PubChem CID67650457
Molecular FormulaC25H24Cl4N2O11
Molecular Weight670.28 g/mol
Exact Mass668.01
IUPAC Name4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)
SMILESCCC(Cl)(Cl)C(N)=O.CCC(Cl)(Cl)C(N)=O.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H10O9.2C4H7Cl2NO/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;2*1-2-4(5,6)3(7)8/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*2H2,1H3,(H2,7,8)
InChIKeyXQQXZCWAXXWDMH-UHFFFAOYSA-N
XLogP3.82
TPSA252.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.28
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-(3-tert-butylbenzoyl)phthalic acid
CID 174762962
4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
CID 138401006
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
4-benzoylphthalic acid;bis(carbon dioxide)
CID 159894307
4-carbonochloridoylphthalic acid
CID 15105982
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)?
The IUPAC name of 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide) (CID 67650457) is 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide).
What is the SMILES notation for 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)?
The canonical SMILES for 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide) is CCC(Cl)(Cl)C(N)=O.CCC(Cl)(Cl)C(N)=O.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)?
The InChIKey is XQQXZCWAXXWDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O9.2C4H7Cl2NO/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;2*1-2-4(5,6)3(7)8/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*2H2,1H3,(H2,7,8).
What are the key properties of 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)?
4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide) has a molecular weight of 670.28 g/mol, XLogP of 3.82, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide) is sourced from PubChem (CID 67650457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).