[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate

C32H33NO6 — CID 19187357

IUPAC[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
SMILESCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C32H33NO6/c1-32(2,3)24-12-15-25(16-13-24)37-19-7-10-29(34)38-26-14-11-23-20-27(31(36)39-28(23)21-26)30(35)33-18-17-22-8-5-4-6-9-22/h4-6,8-9,11-16,20-21H,7,10,17-19H2,1-3H3,(H,33,35)
InChIKeyNYQVJVAAROMDDX-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.83
Rot. Bonds10

About [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate (PubChem CID 19187357) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
PubChem CID19187357
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
SMILESCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C32H33NO6/c1-32(2,3)24-12-15-25(16-13-24)37-19-7-10-29(34)38-26-14-11-23-20-27(31(36)39-28(23)21-26)30(35)33-18-17-22-8-5-4-6-9-22/h4-6,8-9,11-16,20-21H,7,10,17-19H2,1-3H3,(H,33,35)
InChIKeyNYQVJVAAROMDDX-UHFFFAOYSA-N
XLogP5.83
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187487
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185737
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
[3-(butylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185197
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185742
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19187507
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19185533
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187496

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate?
The IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate (CID 19187357) is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate.
What is the SMILES notation for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate?
The canonical SMILES for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate is CC(C)(C)c1ccc(OCCCC(=O)Oc2ccc3cc(C(=O)NCCc4ccccc4)c(=O)oc3c2)cc1.
What is the InChIKey of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate?
The InChIKey is NYQVJVAAROMDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6/c1-32(2,3)24-12-15-25(16-13-24)37-19-7-10-29(34)38-26-14-11-23-20-27(31(36)39-28(23)21-26)30(35)33-18-17-22-8-5-4-6-9-22/h4-6,8-9,11-16,20-21H,7,10,17-19H2,1-3H3,(H,33,35).
What are the key properties of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate?
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate has a molecular weight of 527.62 g/mol, XLogP of 5.83, 10 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] 4-(4-tert-butylphenoxy)butanoate is sourced from PubChem (CID 19187357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).