4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid

C23H23NO11 — CID 102227777

IUPAC4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid
SMILESCOc1ccc2c(OCCOCCOCCOc3cc(C(=O)O)nc(C(=O)O)c3)cc(=O)oc2c1
InChIInChI=1S/C23H23NO11/c1-30-14-2-3-16-19(13-21(25)35-20(16)12-14)34-9-7-32-5-4-31-6-8-33-15-10-17(22(26)27)24-18(11-15)23(28)29/h2-3,10-13H,4-9H2,1H3,(H,26,27)(H,28,29)
InChIKeyKTOCFZLWJJMJIG-UHFFFAOYSA-N
MW489.43 g/mol
LogP2.08
Rot. Bonds14

About 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid

4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid (PubChem CID 102227777) has the molecular formula C23H23NO11 and a molecular weight of 489.43 g/mol. Its IUPAC name is 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid
PubChem CID102227777
Molecular FormulaC23H23NO11
Molecular Weight489.43 g/mol
Exact Mass489.13
IUPAC Name4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid
SMILESCOc1ccc2c(OCCOCCOCCOc3cc(C(=O)O)nc(C(=O)O)c3)cc(=O)oc2c1
InChIInChI=1S/C23H23NO11/c1-30-14-2-3-16-19(13-21(25)35-20(16)12-14)34-9-7-32-5-4-31-6-8-33-15-10-17(22(26)27)24-18(11-15)23(28)29/h2-3,10-13H,4-9H2,1H3,(H,26,27)(H,28,29)
InChIKeyKTOCFZLWJJMJIG-UHFFFAOYSA-N
XLogP2.08
TPSA163.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

disodium;4-[2-[2-(2-oxochromen-4-yl)oxyethoxy]ethoxy]pyridine-2,6-dicarboxylate
CID 102227768
4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride
CID 87594139
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate
CID 164525124
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
7-methoxy-5-(3-methylbutoxy)chromen-2-one
CID 15411432
2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid
CID 57363666
4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
CID 164525573
(2-oxo-4-phenylchromen-7-yl) 2-(4-methoxyphenoxy)acetate
CID 8839258
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid (CID 102227777) is 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid is COc1ccc2c(OCCOCCOCCOc3cc(C(=O)O)nc(C(=O)O)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid?
The InChIKey is KTOCFZLWJJMJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO11/c1-30-14-2-3-16-19(13-21(25)35-20(16)12-14)34-9-7-32-5-4-31-6-8-33-15-10-17(22(26)27)24-18(11-15)23(28)29/h2-3,10-13H,4-9H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid?
4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid has a molecular weight of 489.43 g/mol, XLogP of 2.08, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 102227777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).