5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

C25H23N2O5+ — CID 4757864

IUPAC5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C25H22N2O5/c1-15-12-19(32-2)9-10-20(15)23(29)21-22(17-5-7-18(28)8-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,21-22,28H,14H2,1-2H3/p+1
InChIKeyBXQRNKJAVLSKQP-UHFFFAOYSA-O
MW431.47 g/mol
LogP2.68
Rot. Bonds6

About 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4757864) has the molecular formula C25H23N2O5+ and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4757864
Molecular FormulaC25H23N2O5+
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C25H22N2O5/c1-15-12-19(32-2)9-10-20(15)23(29)21-22(17-5-7-18(28)8-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,21-22,28H,14H2,1-2H3/p+1
InChIKeyBXQRNKJAVLSKQP-UHFFFAOYSA-O
XLogP2.68
TPSA98.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (CID 4757864) is 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(O)cc2)c(C)c1.
What is the InChIKey of 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BXQRNKJAVLSKQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N2O5/c1-15-12-19(32-2)9-10-20(15)23(29)21-22(17-5-7-18(28)8-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,21-22,28H,14H2,1-2H3/p+1.
What are the key properties of 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 431.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4757864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).