[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate

C28H25NO6 — CID 19187275

IUPAC[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
SMILESCCc1cccc(OCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)c1
InChIInChI=1S/C28H25NO6/c1-2-19-9-6-10-22(15-19)33-18-26(30)34-23-12-11-21-16-24(28(32)35-25(21)17-23)27(31)29-14-13-20-7-4-3-5-8-20/h3-12,15-17H,2,13-14,18H2,1H3,(H,29,31)
InChIKeyZYNCBIZFKNPMQR-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.31
Rot. Bonds9

About [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate (PubChem CID 19187275) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
PubChem CID19187275
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
SMILESCCc1cccc(OCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)c1
InChIInChI=1S/C28H25NO6/c1-2-19-9-6-10-22(15-19)33-18-26(30)34-23-12-11-21-16-24(28(32)35-25(21)17-23)27(31)29-14-13-20-7-4-3-5-8-20/h3-12,15-17H,2,13-14,18H2,1H3,(H,29,31)
InChIKeyZYNCBIZFKNPMQR-UHFFFAOYSA-N
XLogP4.31
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.31
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

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(3-bromophenoxy)acetate
CID 19187082
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(3-propan-2-ylphenoxy)acetate
CID 19187271
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187258
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
CID 19187357
[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-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(2-ethylphenoxy)acetate
CID 19187256
(3-carbamoyl-2-oxochromen-7-yl) 2-phenoxyacetate
CID 19186694
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 19185552
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-phenylphenoxy)acetate
CID 19187034

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate?
The IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate (CID 19187275) is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate.
What is the SMILES notation for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate?
The canonical SMILES for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate is CCc1cccc(OCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)c1.
What is the InChIKey of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate?
The InChIKey is ZYNCBIZFKNPMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-2-19-9-6-10-22(15-19)33-18-26(30)34-23-12-11-21-16-24(28(32)35-25(21)17-23)27(31)29-14-13-20-7-4-3-5-8-20/h3-12,15-17H,2,13-14,18H2,1H3,(H,29,31).
What are the key properties of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate?
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate has a molecular weight of 471.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate is sourced from PubChem (CID 19187275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).