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

C27H31NO6 — CID 108594783

IUPAC(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2CCOC(C)C)cc1
InChIInChI=1S/C27H31NO6/c1-4-32-21-10-7-18(8-11-21)24-23(26(30)27(31)28(24)13-15-33-17(2)3)25(29)20-9-12-22-19(16-20)6-5-14-34-22/h7-12,16-17,24,29H,4-6,13-15H2,1-3H3/b25-23-
InChIKeyRDLSOOFRDXZQIK-BZZOAKBMSA-N
MW465.55 g/mol
LogP4.26
Rot. Bonds8

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

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108594783) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108594783
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2CCOC(C)C)cc1
InChIInChI=1S/C27H31NO6/c1-4-32-21-10-7-18(8-11-21)24-23(26(30)27(31)28(24)13-15-33-17(2)3)25(29)20-9-12-22-19(16-20)6-5-14-34-22/h7-12,16-17,24,29H,4-6,13-15H2,1-3H3/b25-23-
InChIKeyRDLSOOFRDXZQIK-BZZOAKBMSA-N
XLogP4.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione with MolForge

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Related Compounds

(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)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641147
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594778
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636862
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594719
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720138
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108616257
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108649882
(4Z)-5-(4-tert-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719792
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595668
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664514
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643155

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108594783) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2CCOC(C)C)cc1.
What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is RDLSOOFRDXZQIK-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO6/c1-4-32-21-10-7-18(8-11-21)24-23(26(30)27(31)28(24)13-15-33-17(2)3)25(29)20-9-12-22-19(16-20)6-5-14-34-22/h7-12,16-17,24,29H,4-6,13-15H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 465.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108594783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).