6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid

C26H20O6 — CID 162690447

IUPAC6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(OC=CCCOc3ccc4cc(C(=O)O)ccc4c3)ccc2c1
InChIInChI=1S/C26H20O6/c27-25(28)21-5-3-19-15-23(9-7-17(19)13-21)31-11-1-2-12-32-24-10-8-18-14-22(26(29)30)6-4-20(18)16-24/h1,3-11,13-16H,2,12H2,(H,27,28)(H,29,30)
InChIKeyIBRDTWGVPAWQRI-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.75
Rot. Bonds8

About 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid

6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid (PubChem CID 162690447) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid
PubChem CID162690447
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(OC=CCCOc3ccc4cc(C(=O)O)ccc4c3)ccc2c1
InChIInChI=1S/C26H20O6/c27-25(28)21-5-3-19-15-23(9-7-17(19)13-21)31-11-1-2-12-32-24-10-8-18-14-22(26(29)30)6-4-20(18)16-24/h1,3-11,13-16H,2,12H2,(H,27,28)(H,29,30)
InChIKeyIBRDTWGVPAWQRI-UHFFFAOYSA-N
XLogP5.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-prop-1-enoxynaphthalene-2-carboxylic acid
CID 57123185
6-(2-fluoroethoxy)naphthalene-2-carboxylic acid
CID 134093258
6-(6-prop-1-enoxyhexoxy)naphthalene-2-carboxylic acid
CID 150671699
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
6-[4-[(E)-2-[4-(6-formyloxynaphthalen-2-yl)oxyphenyl]ethenyl]phenoxy]naphthalene-2-carboxylic acid
CID 134394156
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
4-(4-pent-1-enoxyphenyl)benzoic acid
CID 57036300
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid (CID 162690447) is 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(OC=CCCOc3ccc4cc(C(=O)O)ccc4c3)ccc2c1.
What is the InChIKey of 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid?
The InChIKey is IBRDTWGVPAWQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O6/c27-25(28)21-5-3-19-15-23(9-7-17(19)13-21)31-11-1-2-12-32-24-10-8-18-14-22(26(29)30)6-4-20(18)16-24/h1,3-11,13-16H,2,12H2,(H,27,28)(H,29,30).
What are the key properties of 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid?
6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-carboxynaphthalen-2-yl)oxybut-3-enoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 162690447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).