(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C34H40N2O4 — CID 108710387

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(N(CC)CC)cc2)cc1C(C)C
InChIInChI=1S/C34H40N2O4/c1-8-35(9-2)26-16-12-24(13-17-26)31-30(32(37)25-14-18-29(40-10-3)28(20-25)21(4)5)33(38)34(39)36(31)27-15-11-22(6)23(7)19-27/h11-21,31,37H,8-10H2,1-7H3/b32-30-
InChIKeyIMQPGPWXCCFWAE-GCUVURNUSA-N
MW540.70 g/mol
LogP7.30
Rot. Bonds9

About (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108710387) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108710387
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(N(CC)CC)cc2)cc1C(C)C
InChIInChI=1S/C34H40N2O4/c1-8-35(9-2)26-16-12-24(13-17-26)31-30(32(37)25-14-18-29(40-10-3)28(20-25)21(4)5)33(38)34(39)36(31)27-15-11-22(6)23(7)19-27/h11-21,31,37H,8-10H2,1-7H3/b32-30-
InChIKeyIMQPGPWXCCFWAE-GCUVURNUSA-N
XLogP7.30
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.30
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582287
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710408
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710431
(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108710447
(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711026
(4Z)-1,5-bis(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108717465
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678753
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668859
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108710015
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697236
(4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705599
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642378

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108710387) is (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(N(CC)CC)cc2)cc1C(C)C.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is IMQPGPWXCCFWAE-GCUVURNUSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-8-35(9-2)26-16-12-24(13-17-26)31-30(32(37)25-14-18-29(40-10-3)28(20-25)21(4)5)33(38)34(39)36(31)27-15-11-22(6)23(7)19-27/h11-21,31,37H,8-10H2,1-7H3/b32-30-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 540.70 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).