(4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

C31H24ClNO3 — CID 108677392

IUPAC(4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc3ccccc23)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C31H24ClNO3/c32-23-14-16-24(17-15-23)33-28(26-11-5-9-20-7-3-4-10-25(20)26)27(30(35)31(33)36)29(34)22-13-12-19-6-1-2-8-21(19)18-22/h3-5,7,9-18,28,34H,1-2,6,8H2/b29-27-
InChIKeyQBQHSTOOOPFXSJ-OHYPFYFLSA-N
MW493.99 g/mol
LogP7.00
Rot. Bonds3

About (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677392) has the molecular formula C31H24ClNO3 and a molecular weight of 493.99 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108677392
Molecular FormulaC31H24ClNO3
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name(4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc3ccccc23)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C31H24ClNO3/c32-23-14-16-24(17-15-23)33-28(26-11-5-9-20-7-3-4-10-25(20)26)27(30(35)31(33)36)29(34)22-13-12-19-6-1-2-8-21(19)18-22/h3-5,7,9-18,28,34H,1-2,6,8H2/b29-27-
InChIKeyQBQHSTOOOPFXSJ-OHYPFYFLSA-N
XLogP7.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677403
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638010
(4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638353
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606538
(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108644550
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638982
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677347
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596803
(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108688665
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677378
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677431
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684148

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677392) is (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc3ccccc23)/C1=C(/O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is QBQHSTOOOPFXSJ-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H24ClNO3/c32-23-14-16-24(17-15-23)33-28(26-11-5-9-20-7-3-4-10-25(20)26)27(30(35)31(33)36)29(34)22-13-12-19-6-1-2-8-21(19)18-22/h3-5,7,9-18,28,34H,1-2,6,8H2/b29-27-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 493.99 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).