4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C30H34N2O5 — CID 91808202

IUPAC4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCCCCC(CCCC)C1C(C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C30H34N2O5/c1-3-5-7-22(8-6-4-2)27-26(28(34)23-11-9-20(19-33)10-12-23)29(35)30(36)32(27)24-15-13-21(14-16-24)25-17-18-37-31-25/h9-18,22,26-27,33H,3-8,19H2,1-2H3
InChIKeyDLBSADYRTNZKDY-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.61
Rot. Bonds12

About 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808202) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808202
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCCCCC(CCCC)C1C(C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C30H34N2O5/c1-3-5-7-22(8-6-4-2)27-26(28(34)23-11-9-20(19-33)10-12-23)29(35)30(36)32(27)24-15-13-21(14-16-24)25-17-18-37-31-25/h9-18,22,26-27,33H,3-8,19H2,1-2H3
InChIKeyDLBSADYRTNZKDY-UHFFFAOYSA-N
XLogP5.61
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808202) is 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is CCCCC(CCCC)C1C(C(=O)c2ccc(CO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is DLBSADYRTNZKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-3-5-7-22(8-6-4-2)27-26(28(34)23-11-9-20(19-33)10-12-23)29(35)30(36)32(27)24-15-13-21(14-16-24)25-17-18-37-31-25/h9-18,22,26-27,33H,3-8,19H2,1-2H3.
What are the key properties of 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 502.61 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).