(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

C30H40N2O4 — CID 40905087

IUPAC(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(CC)cc2)cc1C
InChIInChI=1S/C30H40N2O4/c1-6-10-19-36-25-16-15-24(20-21(25)5)28(33)26-27(23-13-11-22(7-2)12-14-23)32(30(35)29(26)34)18-17-31(8-3)9-4/h11-16,20,27,33H,6-10,17-19H2,1-5H3/t27-/m0/s1
InChIKeyOLGRODOQEWVWEG-MHZLTWQESA-N
MW492.66 g/mol
LogP5.50
Rot. Bonds12

About (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 40905087) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID40905087
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(CC)cc2)cc1C
InChIInChI=1S/C30H40N2O4/c1-6-10-19-36-25-16-15-24(20-21(25)5)28(33)26-27(23-13-11-22(7-2)12-14-23)32(30(35)29(26)34)18-17-31(8-3)9-4/h11-16,20,27,33H,6-10,17-19H2,1-5H3/t27-/m0/s1
InChIKeyOLGRODOQEWVWEG-MHZLTWQESA-N
XLogP5.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.50
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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Related Compounds

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3868513
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118785
1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3765857
(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117657
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6117570
(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98322148
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40830902
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 31557842
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635126
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40831667
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 3760740
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 40895301

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 40905087) is (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(CC)cc2)cc1C.
What is the InChIKey of (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OLGRODOQEWVWEG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H40N2O4/c1-6-10-19-36-25-16-15-24(20-21(25)5)28(33)26-27(23-13-11-22(7-2)12-14-23)32(30(35)29(26)34)18-17-31(8-3)9-4/h11-16,20,27,33H,6-10,17-19H2,1-5H3/t27-/m0/s1.
What are the key properties of (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 492.66 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40905087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).