1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid

C22H12Cl2O4 — CID 15400098

IUPAC1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid
SMILESO=C(O)c1c(Cl)cc2ccccc2c1-c1c(C(=O)O)c(Cl)cc2ccccc12
InChIInChI=1S/C22H12Cl2O4/c23-15-9-11-5-1-3-7-13(11)17(19(15)21(25)26)18-14-8-4-2-6-12(14)10-16(24)20(18)22(27)28/h1-10H,(H,25,26)(H,27,28)
InChIKeyISRRPYHGWKTIRJ-UHFFFAOYSA-N
MW411.24 g/mol
LogP6.36
Rot. Bonds3

About 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid

1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid (PubChem CID 15400098) has the molecular formula C22H12Cl2O4 and a molecular weight of 411.24 g/mol. Its IUPAC name is 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid
PubChem CID15400098
Molecular FormulaC22H12Cl2O4
Molecular Weight411.24 g/mol
Exact Mass410.01
IUPAC Name1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid
SMILESO=C(O)c1c(Cl)cc2ccccc2c1-c1c(C(=O)O)c(Cl)cc2ccccc12
InChIInChI=1S/C22H12Cl2O4/c23-15-9-11-5-1-3-7-13(11)17(19(15)21(25)26)18-14-8-4-2-6-12(14)10-16(24)20(18)22(27)28/h1-10H,(H,25,26)(H,27,28)
InChIKeyISRRPYHGWKTIRJ-UHFFFAOYSA-N
XLogP6.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.24
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid?
The IUPAC name of 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid (CID 15400098) is 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid is O=C(O)c1c(Cl)cc2ccccc2c1-c1c(C(=O)O)c(Cl)cc2ccccc12.
What is the InChIKey of 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid?
The InChIKey is ISRRPYHGWKTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2O4/c23-15-9-11-5-1-3-7-13(11)17(19(15)21(25)26)18-14-8-4-2-6-12(14)10-16(24)20(18)22(27)28/h1-10H,(H,25,26)(H,27,28).
What are the key properties of 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid?
1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid has a molecular weight of 411.24 g/mol, XLogP of 6.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid is sourced from PubChem (CID 15400098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).