5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid

C28H14N2O8 — CID 71292662

IUPAC5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2ccc3ccc(C#Cc4cc(C(=O)O)cc(C(=O)O)c4)nc3n2)cc(C(=O)O)c1
InChIInChI=1S/C28H14N2O8/c31-25(32)18-9-15(10-19(13-18)26(33)34)1-5-22-7-3-17-4-8-23(30-24(17)29-22)6-2-16-11-20(27(35)36)14-21(12-16)28(37)38/h3-4,7-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeySVSQSQNPBVAPJW-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.22
Rot. Bonds4

About 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid

5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid (PubChem CID 71292662) has the molecular formula C28H14N2O8 and a molecular weight of 506.43 g/mol. Its IUPAC name is 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid
PubChem CID71292662
Molecular FormulaC28H14N2O8
Molecular Weight506.43 g/mol
Exact Mass506.08
IUPAC Name5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2ccc3ccc(C#Cc4cc(C(=O)O)cc(C(=O)O)c4)nc3n2)cc(C(=O)O)c1
InChIInChI=1S/C28H14N2O8/c31-25(32)18-9-15(10-19(13-18)26(33)34)1-5-22-7-3-17-4-8-23(30-24(17)29-22)6-2-16-11-20(27(35)36)14-21(12-16)28(37)38/h3-4,7-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeySVSQSQNPBVAPJW-UHFFFAOYSA-N
XLogP3.22
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid (CID 71292662) is 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C#Cc2ccc3ccc(C#Cc4cc(C(=O)O)cc(C(=O)O)c4)nc3n2)cc(C(=O)O)c1.
What is the InChIKey of 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid?
The InChIKey is SVSQSQNPBVAPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O8/c31-25(32)18-9-15(10-19(13-18)26(33)34)1-5-22-7-3-17-4-8-23(30-24(17)29-22)6-2-16-11-20(27(35)36)14-21(12-16)28(37)38/h3-4,7-14H,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid?
5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid has a molecular weight of 506.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71292662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).