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

C23H22ClNO5 — CID 108641147

IUPAC(4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO5/c1-29-12-10-25-20(14-4-7-17(24)8-5-14)19(22(27)23(25)28)21(26)16-6-9-18-15(13-16)3-2-11-30-18/h4-9,13,20,26H,2-3,10-12H2,1H3/b21-19-
InChIKeyPNKQSTLBOSRACJ-VZCXRCSSSA-N
MW427.88 g/mol
LogP3.73
Rot. Bonds5

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

(4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108641147) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108641147
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Name(4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO5/c1-29-12-10-25-20(14-4-7-17(24)8-5-14)19(22(27)23(25)28)21(26)16-6-9-18-15(13-16)3-2-11-30-18/h4-9,13,20,26H,2-3,10-12H2,1H3/b21-19-
InChIKeyPNKQSTLBOSRACJ-VZCXRCSSSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 53.73
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)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641148
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643155
(4Z)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641598
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108707035
(4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600428
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108649882
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108690326
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631187
(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
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108615262
(4Z)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602470
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98382463

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108641147) is (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is PNKQSTLBOSRACJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-29-12-10-25-20(14-4-7-17(24)8-5-14)19(22(27)23(25)28)21(26)16-6-9-18-15(13-16)3-2-11-30-18/h4-9,13,20,26H,2-3,10-12H2,1H3/b21-19-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 427.88 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108641147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).