6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid

C28H18O4 — CID 175448774

IUPAC6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(-c4ccc5cc(C(=O)O)ccc5c4)cc3)ccc2c1
InChIInChI=1S/C28H18O4/c29-27(30)25-11-9-21-13-19(5-7-23(21)15-25)17-1-2-18(4-3-17)20-6-8-24-16-26(28(31)32)12-10-22(24)14-20/h1-16H,(H,29,30)(H,31,32)
InChIKeyVLAGCQCPWWBOSX-UHFFFAOYSA-N
MW418.45 g/mol
LogP6.72
Rot. Bonds4

About 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid

6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 175448774) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
PubChem CID175448774
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccc(-c4ccc5cc(C(=O)O)ccc5c4)cc3)ccc2c1
InChIInChI=1S/C28H18O4/c29-27(30)25-11-9-21-13-19(5-7-23(21)15-25)17-1-2-18(4-3-17)20-6-8-24-16-26(28(31)32)12-10-22(24)14-20/h1-16H,(H,29,30)(H,31,32)
InChIKeyVLAGCQCPWWBOSX-UHFFFAOYSA-N
XLogP6.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[4-(aminomethyl)phenyl]naphthalene-2-carboxylic acid
CID 86081762
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
6-[2-(6-carboxynaphthalen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]naphthalene-2-carboxylic acid
CID 58150710
4-(1,1,4,4-tetramethyl-2,3-dihydrobenzo[g][1,4]benzodisilin-7-yl)benzoic acid
CID 10000488
naphthalene-2-carboxylic acid
CID 175967775
5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid
CID 102105468
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid (CID 175448774) is 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3ccc(-c4ccc5cc(C(=O)O)ccc5c4)cc3)ccc2c1.
What is the InChIKey of 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is VLAGCQCPWWBOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c29-27(30)25-11-9-21-13-19(5-7-23(21)15-25)17-1-2-18(4-3-17)20-6-8-24-16-26(28(31)32)12-10-22(24)14-20/h1-16H,(H,29,30)(H,31,32).
What are the key properties of 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid?
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 175448774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).