[2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate

C20H23NO5 — CID 4529184

IUPAC[2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccccc1C=C1CN(C2CCCCC2)C(=O)C1=O
InChIInChI=1S/C20H23NO5/c1-2-25-20(24)26-17-11-7-6-8-14(17)12-15-13-21(19(23)18(15)22)16-9-4-3-5-10-16/h6-8,11-12,16H,2-5,9-10,13H2,1H3
InChIKeyYBFKCVJUAORGBR-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.35
Rot. Bonds4

About [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate

[2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate (PubChem CID 4529184) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate
PubChem CID4529184
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccccc1C=C1CN(C2CCCCC2)C(=O)C1=O
InChIInChI=1S/C20H23NO5/c1-2-25-20(24)26-17-11-7-6-8-14(17)12-15-13-21(19(23)18(15)22)16-9-4-3-5-10-16/h6-8,11-12,16H,2-5,9-10,13H2,1H3
InChIKeyYBFKCVJUAORGBR-UHFFFAOYSA-N
XLogP3.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate?
The IUPAC name of [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate (CID 4529184) is [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate.
What is the SMILES notation for [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate?
The canonical SMILES for [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccccc1C=C1CN(C2CCCCC2)C(=O)C1=O.
What is the InChIKey of [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate?
The InChIKey is YBFKCVJUAORGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-2-25-20(24)26-17-11-7-6-8-14(17)12-15-13-21(19(23)18(15)22)16-9-4-3-5-10-16/h6-8,11-12,16H,2-5,9-10,13H2,1H3.
What are the key properties of [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate?
[2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate has a molecular weight of 357.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate is sourced from PubChem (CID 4529184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).