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

C27H26N2O7 — CID 19187496

IUPAC[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCNC(=O)c1cc2ccc(OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2oc1=O
InChIInChI=1S/C27H26N2O7/c1-2-13-28-24(31)21-15-17-11-12-18(16-22(17)36-27(21)34)35-23(30)10-4-3-7-14-29-25(32)19-8-5-6-9-20(19)26(29)33/h5-6,8-9,11-12,15-16H,2-4,7,10,13-14H2,1H3,(H,28,31)
InChIKeyUJMDTRVGZYLQLI-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.69
Rot. Bonds10

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

[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 19187496) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Name[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID19187496
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCNC(=O)c1cc2ccc(OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2oc1=O
InChIInChI=1S/C27H26N2O7/c1-2-13-28-24(31)21-15-17-11-12-18(16-22(17)36-27(21)34)35-23(30)10-4-3-7-14-29-25(32)19-8-5-6-9-20(19)26(29)33/h5-6,8-9,11-12,15-16H,2-4,7,10,13-14H2,1H3,(H,28,31)
InChIKeyUJMDTRVGZYLQLI-UHFFFAOYSA-N
XLogP3.69
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate (CID 19187496) is [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate is CCCNC(=O)c1cc2ccc(OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2oc1=O.
What is the InChIKey of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is UJMDTRVGZYLQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-2-13-28-24(31)21-15-17-11-12-18(16-22(17)36-27(21)34)35-23(30)10-4-3-7-14-29-25(32)19-8-5-6-9-20(19)26(29)33/h5-6,8-9,11-12,15-16H,2-4,7,10,13-14H2,1H3,(H,28,31).
What are the key properties of [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate?
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 490.51 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(propylcarbamoyl)chromen-7-yl] 6-(1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 19187496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).