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

C28H28N2O6 — CID 91808219

IUPAC4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C2(CO)CCCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C28H28N2O6/c1-35-22-8-4-3-7-20(22)24-23(26(33)28(17-31)14-5-2-6-15-28)25(32)27(34)30(24)19-11-9-18(10-12-19)21-13-16-36-29-21/h3-4,7-13,16,23-24,31H,2,5-6,14-15,17H2,1H3
InChIKeyMKNFXMVHPGKFRD-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.14
Rot. Bonds7

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

4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808219) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808219
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C2(CO)CCCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C28H28N2O6/c1-35-22-8-4-3-7-20(22)24-23(26(33)28(17-31)14-5-2-6-15-28)25(32)27(34)30(24)19-11-9-18(10-12-19)21-13-16-36-29-21/h3-4,7-13,16,23-24,31H,2,5-6,14-15,17H2,1H3
InChIKeyMKNFXMVHPGKFRD-UHFFFAOYSA-N
XLogP4.14
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808219) is 4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is COc1ccccc1C1C(C(=O)C2(CO)CCCCC2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is MKNFXMVHPGKFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-35-22-8-4-3-7-20(22)24-23(26(33)28(17-31)14-5-2-6-15-28)25(32)27(34)30(24)19-11-9-18(10-12-19)21-13-16-36-29-21/h3-4,7-13,16,23-24,31H,2,5-6,14-15,17H2,1H3.
What are the key properties of 4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxymethyl)cyclohexanecarbonyl]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).