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

C24H12Cl2O7 — CID 21115508

IUPAC8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(Cl)ccc(C(=O)OC(=O)c3ccc(Cl)c4cccc(C(=O)O)c34)c12
InChIInChI=1S/C24H12Cl2O7/c25-17-9-7-15(19-11(17)3-1-5-13(19)21(27)28)23(31)33-24(32)16-8-10-18(26)12-4-2-6-14(20(12)16)22(29)30/h1-10H,(H,27,28)(H,29,30)
InChIKeyJSWNVSGYCLIEEY-UHFFFAOYSA-N
MW483.26 g/mol
LogP5.69
Rot. Bonds4

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

8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid (PubChem CID 21115508) has the molecular formula C24H12Cl2O7 and a molecular weight of 483.26 g/mol. Its IUPAC name is 8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid
PubChem CID21115508
Molecular FormulaC24H12Cl2O7
Molecular Weight483.26 g/mol
Exact Mass482.00
IUPAC Name8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(Cl)ccc(C(=O)OC(=O)c3ccc(Cl)c4cccc(C(=O)O)c34)c12
InChIInChI=1S/C24H12Cl2O7/c25-17-9-7-15(19-11(17)3-1-5-13(19)21(27)28)23(31)33-24(32)16-8-10-18(26)12-4-2-6-14(20(12)16)22(29)30/h1-10H,(H,27,28)(H,29,30)
InChIKeyJSWNVSGYCLIEEY-UHFFFAOYSA-N
XLogP5.69
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.26
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid?
The IUPAC name of 8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid (CID 21115508) is 8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid?
The canonical SMILES for 8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid is O=C(O)c1cccc2c(Cl)ccc(C(=O)OC(=O)c3ccc(Cl)c4cccc(C(=O)O)c34)c12.
What is the InChIKey of 8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid?
The InChIKey is JSWNVSGYCLIEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2O7/c25-17-9-7-15(19-11(17)3-1-5-13(19)21(27)28)23(31)33-24(32)16-8-10-18(26)12-4-2-6-14(20(12)16)22(29)30/h1-10H,(H,27,28)(H,29,30).
What are the key properties of 8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid?
8-(8-carboxy-4-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid has a molecular weight of 483.26 g/mol, XLogP of 5.69, 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-chloronaphthalene-1-carbonyl)oxycarbonyl-5-chloronaphthalene-1-carboxylic acid is sourced from PubChem (CID 21115508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).