(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

C31H26F2N2O3 — CID 108710075

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C31H26F2N2O3/c1-3-34(4-2)21-14-12-20(13-15-21)28-27(29(36)24-11-7-9-19-8-5-6-10-23(19)24)30(37)31(38)35(28)22-16-17-25(32)26(33)18-22/h5-18,28,36H,3-4H2,1-2H3/b29-27-
InChIKeyWMGGBNKKTRLEGE-OHYPFYFLSA-N
MW512.56 g/mol
LogP6.59
Rot. Bonds6

About (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108710075) has the molecular formula C31H26F2N2O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108710075
Molecular FormulaC31H26F2N2O3
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C31H26F2N2O3/c1-3-34(4-2)21-14-12-20(13-15-21)28-27(29(36)24-11-7-9-19-8-5-6-10-23(19)24)30(37)31(38)35(28)22-16-17-25(32)26(33)18-22/h5-18,28,36H,3-4H2,1-2H3/b29-27-
InChIKeyWMGGBNKKTRLEGE-OHYPFYFLSA-N
XLogP6.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 56.59
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)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710336
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710056
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632358
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
CID 108710120
(4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108675837
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677188
(4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108668359
(4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710665
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108674881
(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108710447
2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108706395
(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678272

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108710075) is (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is WMGGBNKKTRLEGE-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H26F2N2O3/c1-3-34(4-2)21-14-12-20(13-15-21)28-27(29(36)24-11-7-9-19-8-5-6-10-23(19)24)30(37)31(38)35(28)22-16-17-25(32)26(33)18-22/h5-18,28,36H,3-4H2,1-2H3/b29-27-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 512.56 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).