[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate

C32H28N2O7 — CID 19187487

IUPAC[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C32H28N2O7/c35-28(13-5-2-8-18-34-30(37)24-11-6-7-12-25(24)31(34)38)40-23-15-14-22-19-26(32(39)41-27(22)20-23)29(36)33-17-16-21-9-3-1-4-10-21/h1,3-4,6-7,9-12,14-15,19-20H,2,5,8,13,16-18H2,(H,33,36)
InChIKeyIAYAUEGHTZLSPB-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.53
Rot. Bonds11

About [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate

[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 19187487) has the molecular formula C32H28N2O7 and a molecular weight of 552.58 g/mol. Its IUPAC name is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID19187487
Molecular FormulaC32H28N2O7
Molecular Weight552.58 g/mol
Exact Mass552.19
IUPAC Name[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C32H28N2O7/c35-28(13-5-2-8-18-34-30(37)24-11-6-7-12-25(24)31(34)38)40-23-15-14-22-19-26(32(39)41-27(22)20-23)29(36)33-17-16-21-9-3-1-4-10-21/h1,3-4,6-7,9-12,14-15,19-20H,2,5,8,13,16-18H2,(H,33,36)
InChIKeyIAYAUEGHTZLSPB-UHFFFAOYSA-N
XLogP4.53
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 19187496
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19187507
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 4-(4-tert-butylphenoxy)butanoate
CID 19187357
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(3-ethylphenoxy)acetate
CID 19187275
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 3-phenylpropanoate
CID 19185742
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 51201859
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 19187459
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate (CID 19187487) is [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate is O=C(CCCCCN1C(=O)c2ccccc2C1=O)Oc1ccc2cc(C(=O)NCCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is IAYAUEGHTZLSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O7/c35-28(13-5-2-8-18-34-30(37)24-11-6-7-12-25(24)31(34)38)40-23-15-14-22-19-26(32(39)41-27(22)20-23)29(36)33-17-16-21-9-3-1-4-10-21/h1,3-4,6-7,9-12,14-15,19-20H,2,5,8,13,16-18H2,(H,33,36).
What are the key properties of [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate?
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 552.58 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 19187487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).