(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione

C27H31NO5 — CID 108636862

IUPAC(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1cccc(OCC)c1
InChIInChI=1S/C27H31NO5/c1-3-5-6-14-28-24(19-9-7-11-21(17-19)32-4-2)23(26(30)27(28)31)25(29)20-12-13-22-18(16-20)10-8-15-33-22/h7,9,11-13,16-17,24,29H,3-6,8,10,14-15H2,1-2H3/b25-23-
InChIKeyGZPDELRDKKTMNG-BZZOAKBMSA-N
MW449.55 g/mol
LogP5.02
Rot. Bonds8

About (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108636862) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108636862
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1cccc(OCC)c1
InChIInChI=1S/C27H31NO5/c1-3-5-6-14-28-24(19-9-7-11-21(17-19)32-4-2)23(26(30)27(28)31)25(29)20-12-13-22-18(16-20)10-8-15-33-22/h7,9,11-13,16-17,24,29H,3-6,8,10,14-15H2,1-2H3/b25-23-
InChIKeyGZPDELRDKKTMNG-BZZOAKBMSA-N
XLogP5.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.02
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'}

Analyze (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-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

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664514
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596676
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108649969
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108636839
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664355
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108637037
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636816
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656830
(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664376
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689663
(4Z)-1-butyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621320
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636827

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione (CID 108636862) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1cccc(OCC)c1.
What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is GZPDELRDKKTMNG-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO5/c1-3-5-6-14-28-24(19-9-7-11-21(17-19)32-4-2)23(26(30)27(28)31)25(29)20-12-13-22-18(16-20)10-8-15-33-22/h7,9,11-13,16-17,24,29H,3-6,8,10,14-15H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione?
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).