(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C29H36N2O5 — CID 108690819

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C29H36N2O5/c1-5-30(6-2)22-13-9-20(10-14-22)26-25(27(32)21-11-15-23(16-12-21)36-19(3)4)28(33)29(34)31(26)18-24-8-7-17-35-24/h9-16,19,24,26,32H,5-8,17-18H2,1-4H3/b27-25-
InChIKeyLWCKIRWVSBMUCD-RFBIWTDZSA-N
MW492.62 g/mol
LogP4.92
Rot. Bonds9

About (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108690819) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108690819
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C29H36N2O5/c1-5-30(6-2)22-13-9-20(10-14-22)26-25(27(32)21-11-15-23(16-12-21)36-19(3)4)28(33)29(34)31(26)18-24-8-7-17-35-24/h9-16,19,24,26,32H,5-8,17-18H2,1-4H3/b27-25-
InChIKeyLWCKIRWVSBMUCD-RFBIWTDZSA-N
XLogP4.92
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690807
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690775
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581253
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690800
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651342
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690808
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125655
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3380422
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642643
(4E)-5-[4-(diethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690849
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98377991

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108690819) is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is LWCKIRWVSBMUCD-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-5-30(6-2)22-13-9-20(10-14-22)26-25(27(32)21-11-15-23(16-12-21)36-19(3)4)28(33)29(34)31(26)18-24-8-7-17-35-24/h9-16,19,24,26,32H,5-8,17-18H2,1-4H3/b27-25-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 492.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).