(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C27H31ClN2O5 — CID 108690800

IUPAC(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C27H31ClN2O5/c1-4-29(5-2)19-11-8-17(9-12-19)24-23(25(31)18-10-13-22(34-3)21(28)15-18)26(32)27(33)30(24)16-20-7-6-14-35-20/h8-13,15,20,24,31H,4-7,14,16H2,1-3H3/b25-23-
InChIKeyGBBOMBRARPEPNO-BZZOAKBMSA-N
MW499.01 g/mol
LogP4.80
Rot. Bonds8

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108690800) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108690800
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Name(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C27H31ClN2O5/c1-4-29(5-2)19-11-8-17(9-12-19)24-23(25(31)18-10-13-22(34-3)21(28)15-18)26(32)27(33)30(24)16-20-7-6-14-35-20/h8-13,15,20,24,31H,4-7,14,16H2,1-3H3/b25-23-
InChIKeyGBBOMBRARPEPNO-BZZOAKBMSA-N
XLogP4.80
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.80
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)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602040
(4E)-5-[4-(diethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690849
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690775
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690807
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690819
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634150
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 41034260
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617000
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4633524
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639795
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595175
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1295636

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108690800) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is GBBOMBRARPEPNO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-4-29(5-2)19-11-8-17(9-12-19)24-23(25(31)18-10-13-22(34-3)21(28)15-18)26(32)27(33)30(24)16-20-7-6-14-35-20/h8-13,15,20,24,31H,4-7,14,16H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 499.01 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).