[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C25H27NO7 — CID 19186766

IUPAC[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCOCCNC(=O)c1cc2ccc(OC(=O)COc3cc(C)ccc3C(C)C)cc2oc1=O
InChIInChI=1S/C25H27NO7/c1-15(2)19-8-5-16(3)11-22(19)31-14-23(27)32-18-7-6-17-12-20(24(28)26-9-10-30-4)25(29)33-21(17)13-18/h5-8,11-13,15H,9-10,14H2,1-4H3,(H,26,28)
InChIKeyPNPJRLJQKJPNRL-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.59
Rot. Bonds9

About [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 19186766) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID19186766
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCOCCNC(=O)c1cc2ccc(OC(=O)COc3cc(C)ccc3C(C)C)cc2oc1=O
InChIInChI=1S/C25H27NO7/c1-15(2)19-8-5-16(3)11-22(19)31-14-23(27)32-18-7-6-17-12-20(24(28)26-9-10-30-4)25(29)33-21(17)13-18/h5-8,11-13,15H,9-10,14H2,1-4H3,(H,26,28)
InChIKeyPNPJRLJQKJPNRL-UHFFFAOYSA-N
XLogP3.59
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19187537
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19187216
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(butylcarbamoyl)-2-oxochromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19180549
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 19186766) is [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is COCCNC(=O)c1cc2ccc(OC(=O)COc3cc(C)ccc3C(C)C)cc2oc1=O.
What is the InChIKey of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is PNPJRLJQKJPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-15(2)19-8-5-16(3)11-22(19)31-14-23(27)32-18-7-6-17-12-20(24(28)26-9-10-30-4)25(29)33-21(17)13-18/h5-8,11-13,15H,9-10,14H2,1-4H3,(H,26,28).
What are the key properties of [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 453.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19186766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).