ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate

C28H26N2O6 — CID 108673067

IUPACethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2cccnc2)cc1
InChIInChI=1S/C28H26N2O6/c1-4-36-23(31)15-18-8-10-20(11-9-18)30-25(19-6-5-13-29-16-19)24(27(33)28(30)34)26(32)21-14-17(2)7-12-22(21)35-3/h5-14,16,25,32H,4,15H2,1-3H3/b26-24+
InChIKeySMSOZPHRUGQBFI-SHHOIMCASA-N
MW486.52 g/mol
LogP4.13
Rot. Bonds7

About ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108673067) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
PubChem CID108673067
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Nameethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2cccnc2)cc1
InChIInChI=1S/C28H26N2O6/c1-4-36-23(31)15-18-8-10-20(11-9-18)30-25(19-6-5-13-29-16-19)24(27(33)28(30)34)26(32)21-14-17(2)7-12-22(21)35-3/h5-14,16,25,32H,4,15H2,1-3H3/b26-24+
InChIKeySMSOZPHRUGQBFI-SHHOIMCASA-N
XLogP4.13
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673040
(4E)-1-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629266
ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673018
ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673907
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628800
propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
CID 108724317
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629005
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591066
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629356
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629669
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628938
2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (CID 108673067) is ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2cccnc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate?
The InChIKey is SMSOZPHRUGQBFI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26N2O6/c1-4-36-23(31)15-18-8-10-20(11-9-18)30-25(19-6-5-13-29-16-19)24(27(33)28(30)34)26(32)21-14-17(2)7-12-22(21)35-3/h5-14,16,25,32H,4,15H2,1-3H3/b26-24+.
What are the key properties of ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 486.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108673067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).