(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C30H31ClN2O4 — CID 108669902

IUPAC(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2cccc(C)c2)ccc1Cl
InChIInChI=1S/C30H31ClN2O4/c1-5-32(6-2)22-12-14-23(15-13-22)33-27(20-10-8-9-19(4)17-20)26(29(35)30(33)36)28(34)21-11-16-24(31)25(18-21)37-7-3/h8-18,27,34H,5-7H2,1-4H3/b28-26-
InChIKeyKYVWTGFXQQNIMU-SGEDCAFJSA-N
MW519.04 g/mol
LogP6.52
Rot. Bonds8

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108669902) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108669902
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC Name(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2cccc(C)c2)ccc1Cl
InChIInChI=1S/C30H31ClN2O4/c1-5-32(6-2)22-12-14-23(15-13-22)33-27(20-10-8-9-19(4)17-20)26(29(35)30(33)36)28(34)21-11-16-24(31)25(18-21)37-7-3/h8-18,27,34H,5-7H2,1-4H3/b28-26-
InChIKeyKYVWTGFXQQNIMU-SGEDCAFJSA-N
XLogP6.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668859
(4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714173
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669907
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669906
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669934
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698821
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684559
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697176
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618586
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618846
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108670037

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108669902) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2cccc(C)c2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is KYVWTGFXQQNIMU-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-5-32(6-2)22-12-14-23(15-13-22)33-27(20-10-8-9-19(4)17-20)26(29(35)30(33)36)28(34)21-11-16-24(31)25(18-21)37-7-3/h8-18,27,34H,5-7H2,1-4H3/b28-26-.
What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 519.04 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).