(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C25H22ClNO5 — CID 108597099

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C25H22ClNO5/c1-32-12-4-11-27-22(17-9-10-20(28)19(26)14-17)21(24(30)25(27)31)23(29)18-8-7-15-5-2-3-6-16(15)13-18/h2-3,5-10,13-14,22,28-29H,4,11-12H2,1H3/b23-21-
InChIKeyOJWDGQDRZLFUSO-LNVKXUELSA-N
MW451.91 g/mol
LogP4.66
Rot. Bonds6

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108597099) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108597099
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C25H22ClNO5/c1-32-12-4-11-27-22(17-9-10-20(28)19(26)14-17)21(24(30)25(27)31)23(29)18-8-7-15-5-2-3-6-16(15)13-18/h2-3,5-10,13-14,22,28-29H,4,11-12H2,1H3/b23-21-
InChIKeyOJWDGQDRZLFUSO-LNVKXUELSA-N
XLogP4.66
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108597100
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108637110
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108597072
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98387024
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627673
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98321464
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108637284
(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108664002
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3147603
(4Z)-1-butyl-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108637185
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6191366
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602501

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108597099) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3ccccc3c2)C1c1ccc(O)c(Cl)c1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is OJWDGQDRZLFUSO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-32-12-4-11-27-22(17-9-10-20(28)19(26)14-17)21(24(30)25(27)31)23(29)18-8-7-15-5-2-3-6-16(15)13-18/h2-3,5-10,13-14,22,28-29H,4,11-12H2,1H3/b23-21-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 451.91 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108597099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).