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

C26H21ClN2O4 — CID 108591958

IUPAC(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccnc2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H21ClN2O4/c27-19-9-10-21(30)20(13-19)29-23(18-6-3-11-28-14-18)22(25(32)26(29)33)24(31)17-8-7-15-4-1-2-5-16(15)12-17/h3,6-14,23,30-31H,1-2,4-5H2/b24-22-
InChIKeyJVJUDODRKKLDEV-GYHWCHFESA-N
MW460.92 g/mol
LogP4.95
Rot. Bonds3

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

(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591958) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591958
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccnc2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H21ClN2O4/c27-19-9-10-21(30)20(13-19)29-23(18-6-3-11-28-14-18)22(25(32)26(29)33)24(31)17-8-7-15-4-1-2-5-16(15)12-17/h3,6-14,23,30-31H,1-2,4-5H2/b24-22-
InChIKeyJVJUDODRKKLDEV-GYHWCHFESA-N
XLogP4.95
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.95
H-Bond Donors ≤ 52
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)-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)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629731
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591966
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629313
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593968
(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
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630615
(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-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591442
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593976
(4E)-1-(4-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108716359
(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591876

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591958) is (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccnc2)/C1=C(/O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is JVJUDODRKKLDEV-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21ClN2O4/c27-19-9-10-21(30)20(13-19)29-23(18-6-3-11-28-14-18)22(25(32)26(29)33)24(31)17-8-7-15-4-1-2-5-16(15)12-17/h3,6-14,23,30-31H,1-2,4-5H2/b24-22-.
What are the key properties of (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 460.92 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).