[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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Related Compounds

(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate
CID 22385719
2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223
2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid
CID 2166172
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
5-[(2-butan-2-yloxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3449151
(5E)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 752115
ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate
CID 22173381
[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
CID 89252836
diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 177457802
[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930967
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
(2-cyclohexylphenyl) pentyl carbonate
CID 154072254

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).