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

C27H22FNO4 — CID 108640986

IUPAC(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(F)cc2)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C27H22FNO4/c28-21-11-8-17(9-12-21)16-29-24(18-5-2-1-3-6-18)23(26(31)27(29)32)25(30)20-10-13-22-19(15-20)7-4-14-33-22/h1-3,5-6,8-13,15,24,30H,4,7,14,16H2/b25-23-
InChIKeyFXNPJTSPBLDVOS-BZZOAKBMSA-N
MW443.47 g/mol
LogP4.77
Rot. Bonds4

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

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108640986) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID108640986
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(F)cc2)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C27H22FNO4/c28-21-11-8-17(9-12-21)16-29-24(18-5-2-1-3-6-18)23(26(31)27(29)32)25(30)20-10-13-22-19(15-20)7-4-14-33-22/h1-3,5-6,8-13,15,24,30H,4,7,14,16H2/b25-23-
InChIKeyFXNPJTSPBLDVOS-BZZOAKBMSA-N
XLogP4.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583310
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628399
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594348
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628400
(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-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108648062
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643155
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642770
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108581582
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635325
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108649882
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108694660

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione (CID 108640986) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccc(F)cc2)C(c2ccccc2)/C1=C(/O)c1ccc2c(c1)CCCO2.
What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is FXNPJTSPBLDVOS-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22FNO4/c28-21-11-8-17(9-12-21)16-29-24(18-5-2-1-3-6-18)23(26(31)27(29)32)25(30)20-10-13-22-19(15-20)7-4-14-33-22/h1-3,5-6,8-13,15,24,30H,4,7,14,16H2/b25-23-.
What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 443.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).