4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide

C28H27N3O5 — CID 58044900

IUPAC4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
InChIInChI=1S/C28H27N3O5/c1-29-27(34)20-9-7-19(8-10-20)25(32)23-24(18-5-3-2-4-6-18)31(28(35)26(23)33)21-13-11-17(12-14-21)22-15-16-36-30-22/h7-16,18,24,32H,2-6H2,1H3,(H,29,34)/b25-23-
InChIKeyXNBZCFVJZXYRGH-BZZOAKBMSA-N
MW485.54 g/mol
LogP4.54
Rot. Bonds5

About 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide

4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide (PubChem CID 58044900) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide
PubChem CID58044900
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
InChIInChI=1S/C28H27N3O5/c1-29-27(34)20-9-7-19(8-10-20)25(32)23-24(18-5-3-2-4-6-18)31(28(35)26(23)33)21-13-11-17(12-14-21)22-15-16-36-30-22/h7-16,18,24,32H,2-6H2,1H3,(H,29,34)/b25-23-
InChIKeyXNBZCFVJZXYRGH-BZZOAKBMSA-N
XLogP4.54
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide?
The IUPAC name of 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide (CID 58044900) is 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide?
The canonical SMILES for 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide is CNC(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1.
What is the InChIKey of 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide?
The InChIKey is XNBZCFVJZXYRGH-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-29-27(34)20-9-7-19(8-10-20)25(32)23-24(18-5-3-2-4-6-18)31(28(35)26(23)33)21-13-11-17(12-14-21)22-15-16-36-30-22/h7-16,18,24,32H,2-6H2,1H3,(H,29,34)/b25-23-.
What are the key properties of 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide?
4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide has a molecular weight of 485.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide is sourced from PubChem (CID 58044900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).