8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid

C24H10Cl4O7 — CID 88778420

IUPAC8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c(Cl)ccc(C(=O)OC(=O)c3ccc(Cl)c4c(Cl)ccc(C(=O)O)c34)c12
InChIInChI=1S/C24H10Cl4O7/c25-13-5-1-9(21(29)30)17-11(3-7-15(27)19(13)17)23(33)35-24(34)12-4-8-16(28)20-14(26)6-2-10(18(12)20)22(31)32/h1-8H,(H,29,30)(H,31,32)
InChIKeyVIKZQPVCPLPJGB-UHFFFAOYSA-N
MW552.15 g/mol
LogP7.00
Rot. Bonds4

About 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid

8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid (PubChem CID 88778420) has the molecular formula C24H10Cl4O7 and a molecular weight of 552.15 g/mol. Its IUPAC name is 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid
PubChem CID88778420
Molecular FormulaC24H10Cl4O7
Molecular Weight552.15 g/mol
Exact Mass549.92
IUPAC Name8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c(Cl)ccc(C(=O)OC(=O)c3ccc(Cl)c4c(Cl)ccc(C(=O)O)c34)c12
InChIInChI=1S/C24H10Cl4O7/c25-13-5-1-9(21(29)30)17-11(3-7-15(27)19(13)17)23(33)35-24(34)12-4-8-16(28)20-14(26)6-2-10(18(12)20)22(31)32/h1-8H,(H,29,30)(H,31,32)
InChIKeyVIKZQPVCPLPJGB-UHFFFAOYSA-N
XLogP7.00
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.15
LogP ≤ 57.00
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

6,7-dichloro-8-(4,5,8-tricarboxy-2,3-dichloronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,4,5-tricarboxylic acid
CID 139556982
CID 175992554
CID 175992554
4,5-dichloronaphthalene-1-carboxylic acid
CID 56990997
(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid
CID 175425724
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
(2-chloro-4-phenylbenzoyl) 2-chloro-4-phenylbenzoate
CID 54281074
8-chloro-5-hydroxynaphthalene-1-carboxylic acid
CID 139711349
3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618

Frequently Asked Questions

What is the IUPAC name of 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid?
The IUPAC name of 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid (CID 88778420) is 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid?
The canonical SMILES for 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid is O=C(O)c1ccc(Cl)c2c(Cl)ccc(C(=O)OC(=O)c3ccc(Cl)c4c(Cl)ccc(C(=O)O)c34)c12.
What is the InChIKey of 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid?
The InChIKey is VIKZQPVCPLPJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Cl4O7/c25-13-5-1-9(21(29)30)17-11(3-7-15(27)19(13)17)23(33)35-24(34)12-4-8-16(28)20-14(26)6-2-10(18(12)20)22(31)32/h1-8H,(H,29,30)(H,31,32).
What are the key properties of 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid?
8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid has a molecular weight of 552.15 g/mol, XLogP of 7.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid is sourced from PubChem (CID 88778420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).