(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H19ClN2O5 — CID 108591419

IUPAC(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)C1c1cccnc1
InChIInChI=1S/C25H19ClN2O5/c1-14-4-6-17(26)12-18(14)28-22(16-3-2-8-27-13-16)21(24(30)25(28)31)23(29)15-5-7-19-20(11-15)33-10-9-32-19/h2-8,11-13,22,29H,9-10H2,1H3/b23-21-
InChIKeyCXNONOVRPCUDNO-LNVKXUELSA-N
MW462.89 g/mol
LogP4.44
Rot. Bonds3

About (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591419) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591419
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)C1c1cccnc1
InChIInChI=1S/C25H19ClN2O5/c1-14-4-6-17(26)12-18(14)28-22(16-3-2-8-27-13-16)21(24(30)25(28)31)23(29)15-5-7-19-20(11-15)33-10-9-32-19/h2-8,11-13,22,29H,9-10H2,1H3/b23-21-
InChIKeyCXNONOVRPCUDNO-LNVKXUELSA-N
XLogP4.44
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.44
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'}

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Related Compounds

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108598820
(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654078
(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592000
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591442
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591416
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654126
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629593
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628893
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630405
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629313
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630428
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598770

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591419) is (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)C1c1cccnc1.
What is the InChIKey of (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is CXNONOVRPCUDNO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-14-4-6-17(26)12-18(14)28-22(16-3-2-8-27-13-16)21(24(30)25(28)31)23(29)15-5-7-19-20(11-15)33-10-9-32-19/h2-8,11-13,22,29H,9-10H2,1H3/b23-21-.
What are the key properties of (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 462.89 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).