1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C30H29NO5 — CID 3413873

IUPAC1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OCC
InChIInChI=1S/C30H29NO5/c1-4-17-36-24-16-15-23(18-25(24)35-5-2)27-26(28(32)22-13-11-20(3)12-14-22)29(33)30(34)31(27)19-21-9-7-6-8-10-21/h4,6-16,18,27,32H,1,5,17,19H2,2-3H3
InChIKeyBNHSYJSPIAKWIW-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.58
Rot. Bonds9

About 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3413873) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3413873
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Name1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OCC
InChIInChI=1S/C30H29NO5/c1-4-17-36-24-16-15-23(18-25(24)35-5-2)27-26(28(32)22-13-11-20(3)12-14-22)29(33)30(34)31(27)19-21-9-7-6-8-10-21/h4,6-16,18,27,32H,1,5,17,19H2,2-3H3
InChIKeyBNHSYJSPIAKWIW-UHFFFAOYSA-N
XLogP5.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4631692
(4E)-1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6118961
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)pyrrolidine-2,3-dione
CID 6169315
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6169636
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 27304879
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6292188
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3415016
(4E,5R)-1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98511997
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3381383
5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3412621
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3379649

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 3413873) is 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OCC.
What is the InChIKey of 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is BNHSYJSPIAKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5/c1-4-17-36-24-16-15-23(18-25(24)35-5-2)27-26(28(32)22-13-11-20(3)12-14-22)29(33)30(34)31(27)19-21-9-7-6-8-10-21/h4,6-16,18,27,32H,1,5,17,19H2,2-3H3.
What are the key properties of 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 483.56 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3413873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).