[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate

C23H23NO6 — CID 19186877

IUPAC[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc2oc1=O
InChIInChI=1S/C23H23NO6/c1-4-24-22(26)19-11-16-7-10-18(12-20(16)30-23(19)27)29-21(25)13-28-17-8-5-15(6-9-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,26)
InChIKeyQENWIXZQNCJOOF-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.65
Rot. Bonds7

About [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate

[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 19186877) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID19186877
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc2oc1=O
InChIInChI=1S/C23H23NO6/c1-4-24-22(26)19-11-16-7-10-18(12-20(16)30-23(19)27)29-21(25)13-28-17-8-5-15(6-9-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,26)
InChIKeyQENWIXZQNCJOOF-UHFFFAOYSA-N
XLogP3.65
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(4-propan-2-ylphenoxy)acetate
CID 19179789
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19186766
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552

Frequently Asked Questions

What is the IUPAC name of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate (CID 19186877) is [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate is CCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C(C)C)cc3)cc2oc1=O.
What is the InChIKey of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is QENWIXZQNCJOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-4-24-22(26)19-11-16-7-10-18(12-20(16)30-23(19)27)29-21(25)13-28-17-8-5-15(6-9-17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,26).
What are the key properties of [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 409.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19186877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).