[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate

C23H23NO8 — CID 19187537

IUPAC[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCCOC)c(=O)oc3c2)cc1
InChIInChI=1S/C23H23NO8/c1-3-29-16-6-8-17(9-7-16)30-14-21(25)31-18-5-4-15-12-19(22(26)24-10-11-28-2)23(27)32-20(15)13-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,26)
InChIKeyKJFKTSOLOYTKMW-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.55
Rot. Bonds10

About [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate

[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate (PubChem CID 19187537) has the molecular formula C23H23NO8 and a molecular weight of 441.44 g/mol. Its IUPAC name is [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
PubChem CID19187537
Molecular FormulaC23H23NO8
Molecular Weight441.44 g/mol
Exact Mass441.14
IUPAC Name[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCCOC)c(=O)oc3c2)cc1
InChIInChI=1S/C23H23NO8/c1-3-29-16-6-8-17(9-7-16)30-14-21(25)31-18-5-4-15-12-19(22(26)24-10-11-28-2)23(27)32-20(15)13-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,26)
InChIKeyKJFKTSOLOYTKMW-UHFFFAOYSA-N
XLogP2.55
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19186766
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate?
The IUPAC name of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate (CID 19187537) is [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate.
What is the SMILES notation for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate?
The canonical SMILES for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate is CCOc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCCOC)c(=O)oc3c2)cc1.
What is the InChIKey of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate?
The InChIKey is KJFKTSOLOYTKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8/c1-3-29-16-6-8-17(9-7-16)30-14-21(25)31-18-5-4-15-12-19(22(26)24-10-11-28-2)23(27)32-20(15)13-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,26).
What are the key properties of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate?
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate has a molecular weight of 441.44 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate is sourced from PubChem (CID 19187537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).