(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H42N2O4 — CID 31557916

IUPAC(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C31H42N2O4/c1-8-19-37-24-15-16-25(21(4)20-24)28(34)26-27(22-11-13-23(14-12-22)31(5,6)7)33(30(36)29(26)35)18-17-32(9-2)10-3/h11-16,20,27,34H,8-10,17-19H2,1-7H3/t27-/m1/s1
InChIKeyBGRADOVNPQKUCX-HHHXNRCGSA-N
MW506.69 g/mol
LogP5.84
Rot. Bonds10

About (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 31557916) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID31557916
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C31H42N2O4/c1-8-19-37-24-15-16-25(21(4)20-24)28(34)26-27(22-11-13-23(14-12-22)31(5,6)7)33(30(36)29(26)35)18-17-32(9-2)10-3/h11-16,20,27,34H,8-10,17-19H2,1-7H3/t27-/m1/s1
InChIKeyBGRADOVNPQKUCX-HHHXNRCGSA-N
XLogP5.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.84
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

(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31557931
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118685
(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31558148
(5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31557812
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3262224
(4Z)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108691482
5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5055201
(4E)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6057090
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135830
(5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28593234
1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4549024
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557981

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 31557916) is (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is BGRADOVNPQKUCX-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-8-19-37-24-15-16-25(21(4)20-24)28(34)26-27(22-11-13-23(14-12-22)31(5,6)7)33(30(36)29(26)35)18-17-32(9-2)10-3/h11-16,20,27,34H,8-10,17-19H2,1-7H3/t27-/m1/s1.
What are the key properties of (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 506.69 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 31557916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).