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

C26H29NO5 — CID 108664514

IUPAC(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2CCC)c1
InChIInChI=1S/C26H29NO5/c1-3-12-27-23(18-7-5-9-20(16-18)31-13-4-2)22(25(29)26(27)30)24(28)19-10-11-21-17(15-19)8-6-14-32-21/h5,7,9-11,15-16,23,28H,3-4,6,8,12-14H2,1-2H3/b24-22-
InChIKeyUMLNDXRUMVQNDP-GYHWCHFESA-N
MW435.52 g/mol
LogP4.63
Rot. Bonds7

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

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108664514) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108664514
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2CCC)c1
InChIInChI=1S/C26H29NO5/c1-3-12-27-23(18-7-5-9-20(16-18)31-13-4-2)22(25(29)26(27)30)24(28)19-10-11-21-17(15-19)8-6-14-32-21/h5,7,9-11,15-16,23,28H,3-4,6,8,12-14H2,1-2H3/b24-22-
InChIKeyUMLNDXRUMVQNDP-GYHWCHFESA-N
XLogP4.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.63
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

(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-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636862
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108637037
(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664376
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98382733
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3742540
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664507
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108615262
(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)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108649882
(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28821214

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108664514) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2CCC)c1.
What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is UMLNDXRUMVQNDP-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29NO5/c1-3-12-27-23(18-7-5-9-20(16-18)31-13-4-2)22(25(29)26(27)30)24(28)19-10-11-21-17(15-19)8-6-14-32-21/h5,7,9-11,15-16,23,28H,3-4,6,8,12-14H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 435.52 g/mol, XLogP of 4.63, 7 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-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108664514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).