(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione

C30H39NO5 — CID 108585770

IUPAC(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(/O)c3ccc(OCC)c(C(C)C)c3)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C30H39NO5/c1-6-9-10-18-36-23-14-11-21(12-15-23)27-26(29(33)30(34)31(27)17-7-2)28(32)22-13-16-25(35-8-3)24(19-22)20(4)5/h11-16,19-20,27,32H,6-10,17-18H2,1-5H3/b28-26-
InChIKeyYBBRYGITPCQPOQ-SGEDCAFJSA-N
MW493.64 g/mol
LogP6.61
Rot. Bonds12

About (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108585770) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108585770
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(/O)c3ccc(OCC)c(C(C)C)c3)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C30H39NO5/c1-6-9-10-18-36-23-14-11-21(12-15-23)27-26(29(33)30(34)31(27)17-7-2)28(32)22-13-16-25(35-8-3)24(19-22)20(4)5/h11-16,19-20,27,32H,6-10,17-18H2,1-5H3/b28-26-
InChIKeyYBBRYGITPCQPOQ-SGEDCAFJSA-N
XLogP6.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644016
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585798
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585830
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702981
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693078
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624773
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108690264
(4Z)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636266
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585628
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615880
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635765

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108585770) is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(/O)c3ccc(OCC)c(C(C)C)c3)C(=O)C(=O)N2CCC)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is YBBRYGITPCQPOQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H39NO5/c1-6-9-10-18-36-23-14-11-21(12-15-23)27-26(29(33)30(34)31(27)17-7-2)28(32)22-13-16-25(35-8-3)24(19-22)20(4)5/h11-16,19-20,27,32H,6-10,17-18H2,1-5H3/b28-26-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 493.64 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108585770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).