[3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C27H22ClNO5 — CID 108688072

IUPAC[3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H22ClNO5/c1-15-11-16(2)13-21(12-15)29-24(19-5-4-6-22(14-19)34-17(3)30)23(26(32)27(29)33)25(31)18-7-9-20(28)10-8-18/h4-14,24,31H,1-3H3/b25-23+
InChIKeyCGZKFQZWOBCEJD-WJTDDFOZSA-N
MW475.93 g/mol
LogP5.51
Rot. Bonds4

About [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688072) has the molecular formula C27H22ClNO5 and a molecular weight of 475.93 g/mol. Its IUPAC name is [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108688072
Molecular FormulaC27H22ClNO5
Molecular Weight475.93 g/mol
Exact Mass475.12
IUPAC Name[3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H22ClNO5/c1-15-11-16(2)13-21(12-15)29-24(19-5-4-6-22(14-19)34-17(3)30)23(26(32)27(29)33)25(31)18-7-9-20(28)10-8-18/h4-14,24,31H,1-3H3/b25-23+
InChIKeyCGZKFQZWOBCEJD-WJTDDFOZSA-N
XLogP5.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.51
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688069
[3-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688032
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688078
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688041
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688035
[3-[(3E)-1-(3,4-dimethylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688297
[3-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687983
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714374
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675494
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671325
[3-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687972
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584239

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688072) is [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)cc(C)c2)c1.
What is the InChIKey of [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is CGZKFQZWOBCEJD-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22ClNO5/c1-15-11-16(2)13-21(12-15)29-24(19-5-4-6-22(14-19)34-17(3)30)23(26(32)27(29)33)25(31)18-7-9-20(28)10-8-18/h4-14,24,31H,1-3H3/b25-23+.
What are the key properties of [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 475.93 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).