(4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

C34H40N2O4 — CID 108710521

IUPAC(4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C34H40N2O4/c1-6-9-10-21-40-28-19-15-26(16-20-28)32(37)30-31(25-13-17-27(18-14-25)35(7-2)8-3)36(34(39)33(30)38)29-22-23(4)11-12-24(29)5/h11-20,22,31,37H,6-10,21H2,1-5H3/b32-30+
InChIKeyGONCHVDUGKZUHI-NHQGMKOOSA-N
MW540.70 g/mol
LogP7.34
Rot. Bonds11

About (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108710521) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108710521
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name(4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C34H40N2O4/c1-6-9-10-21-40-28-19-15-26(16-20-28)32(37)30-31(25-13-17-27(18-14-25)35(7-2)8-3)36(34(39)33(30)38)29-22-23(4)11-12-24(29)5/h11-20,22,31,37H,6-10,21H2,1-5H3/b32-30+
InChIKeyGONCHVDUGKZUHI-NHQGMKOOSA-N
XLogP7.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.34
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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Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108710521) is (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is GONCHVDUGKZUHI-NHQGMKOOSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-6-9-10-21-40-28-19-15-26(16-20-28)32(37)30-31(25-13-17-27(18-14-25)35(7-2)8-3)36(34(39)33(30)38)29-22-23(4)11-12-24(29)5/h11-20,22,31,37H,6-10,21H2,1-5H3/b32-30+.
What are the key properties of (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 540.70 g/mol, XLogP of 7.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).