(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H31ClN2O4 — CID 31593047

IUPAC(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C27H31ClN2O4/c1-5-16-34-22-13-10-20(17-18(22)4)25(31)23-24(19-8-11-21(28)12-9-19)30(27(33)26(23)32)15-14-29(6-2)7-3/h5,8-13,17,24,31H,1,6-7,14-16H2,2-4H3/t24-/m0/s1
InChIKeyNCYSLZNGEGZKGQ-DEOSSOPVSA-N
MW483.01 g/mol
LogP4.98
Rot. Bonds10

About (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 31593047) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID31593047
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Name(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C27H31ClN2O4/c1-5-16-34-22-13-10-20(17-18(22)4)25(31)23-24(19-8-11-21(28)12-9-19)30(27(33)26(23)32)15-14-29(6-2)7-3/h5,8-13,17,24,31H,1,6-7,14-16H2,2-4H3/t24-/m0/s1
InChIKeyNCYSLZNGEGZKGQ-DEOSSOPVSA-N
XLogP4.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.98
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31593070
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 31746639
(5R)-1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31593033
(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31593060
(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31558168
(4Z)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600639
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3844049
(4Z)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 126477622
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6176753
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 31557842
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3868513
1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3146951

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 31593047) is (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1C.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is NCYSLZNGEGZKGQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-5-16-34-22-13-10-20(17-18(22)4)25(31)23-24(19-8-11-21(28)12-9-19)30(27(33)26(23)32)15-14-29(6-2)7-3/h5,8-13,17,24,31H,1,6-7,14-16H2,2-4H3/t24-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 483.01 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 31593047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).