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

C27H26N2O6 — CID 4757900

IUPAC5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)ccc1O
InChIInChI=1S/C27H26N2O6/c1-4-35-22-13-18(7-10-21(22)30)24-23(25(31)20-9-8-19(34-3)12-16(20)2)26(32)27(33)29(24)15-17-6-5-11-28-14-17/h5-14,23-24,30H,4,15H2,1-3H3
InChIKeyIDUZRJJZYYNVET-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.65
Rot. Bonds8

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

5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4757900) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4757900
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)ccc1O
InChIInChI=1S/C27H26N2O6/c1-4-35-22-13-18(7-10-21(22)30)24-23(25(31)20-9-8-19(34-3)12-16(20)2)26(32)27(33)29(24)15-17-6-5-11-28-14-17/h5-14,23-24,30H,4,15H2,1-3H3
InChIKeyIDUZRJJZYYNVET-UHFFFAOYSA-N
XLogP3.65
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.65
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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Related Compounds

(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98347809
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162028
(5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40915234
5-(4-hydroxy-3-methoxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757739
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98316091
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3148722
4-(3-methoxybenzoyl)-5-pyridin-1-ium-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4753072
(4E,5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98377957
5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 91897538
1-[2-(diethylamino)ethyl]-4-(4-methoxy-2-methylbenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4757790
4-(3-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4753039
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6020421

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4757900) is 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)ccc1O.
What is the InChIKey of 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is IDUZRJJZYYNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-4-35-22-13-18(7-10-21(22)30)24-23(25(31)20-9-8-19(34-3)12-16(20)2)26(32)27(33)29(24)15-17-6-5-11-28-14-17/h5-14,23-24,30H,4,15H2,1-3H3.
What are the key properties of 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 474.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-hydroxyphenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4757900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).