disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate

C20H15NNa2O9 — CID 102227768

IUPACdisodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cc(OCCOCCOc2cc(=O)oc3ccccc23)cc(C(=O)[O-])n1.[Na+].[Na+]
InChIInChI=1S/C20H17NO9.2Na/c22-18-11-17(13-3-1-2-4-16(13)30-18)29-8-6-27-5-7-28-12-9-14(19(23)24)21-15(10-12)20(25)26;;/h1-4,9-11H,5-8H2,(H,23,24)(H,25,26);;/q;2*+1/p-2
InChIKeyKTWFINULPPHZNU-UHFFFAOYSA-L
MW459.32 g/mol
LogP-6.60
Rot. Bonds10

About disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate

disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate (PubChem CID 102227768) has the molecular formula C20H15NNa2O9 and a molecular weight of 459.32 g/mol. Its IUPAC name is disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedisodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate
PubChem CID102227768
Molecular FormulaC20H15NNa2O9
Molecular Weight459.32 g/mol
Exact Mass459.05
IUPAC Namedisodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cc(OCCOCCOc2cc(=O)oc3ccccc23)cc(C(=O)[O-])n1.[Na+].[Na+]
InChIInChI=1S/C20H17NO9.2Na/c22-18-11-17(13-3-1-2-4-16(13)30-18)29-8-6-27-5-7-28-12-9-14(19(23)24)21-15(10-12)20(25)26;;/h1-4,9-11H,5-8H2,(H,23,24)(H,25,26);;/q;2*+1/p-2
InChIKeyKTWFINULPPHZNU-UHFFFAOYSA-L
XLogP-6.60
TPSA151.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 5-6.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate
CID 132601045
4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid
CID 102227777
2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
CID 164525573
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185
4-ethoxychromen-2-one
CID 688703
4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
CID 158605000
N-hydroxy-6-(2-oxochromen-4-yl)oxyhexanamide
CID 169095175
(2-oxochromen-4-yl) 2-bromoacetate
CID 71403305
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429

Frequently Asked Questions

What is the IUPAC name of disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate?
The IUPAC name of disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate (CID 102227768) is disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate.
What is the SMILES notation for disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate?
The canonical SMILES for disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate is O=C([O-])c1cc(OCCOCCOc2cc(=O)oc3ccccc23)cc(C(=O)[O-])n1.[Na+].[Na+].
What is the InChIKey of disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate?
The InChIKey is KTWFINULPPHZNU-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17NO9.2Na/c22-18-11-17(13-3-1-2-4-16(13)30-18)29-8-6-27-5-7-28-12-9-14(19(23)24)21-15(10-12)20(25)26;;/h1-4,9-11H,5-8H2,(H,23,24)(H,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate?
disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate has a molecular weight of 459.32 g/mol, XLogP of -6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 102227768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).