(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C30H22ClNO4 — CID 108712566

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2cccc(OCc3ccccc3)c2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C30H22ClNO4/c31-23-16-14-21(15-17-23)28(33)26-27(32(30(35)29(26)34)24-11-5-2-6-12-24)22-10-7-13-25(18-22)36-19-20-8-3-1-4-9-20/h1-18,27,33H,19H2/b28-26-
InChIKeyLEJIDWHEOVOTJD-SGEDCAFJSA-N
MW495.96 g/mol
LogP6.55
Rot. Bonds6

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108712566) has the molecular formula C30H22ClNO4 and a molecular weight of 495.96 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108712566
Molecular FormulaC30H22ClNO4
Molecular Weight495.96 g/mol
Exact Mass495.12
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2cccc(OCc3ccccc3)c2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C30H22ClNO4/c31-23-16-14-21(15-17-23)28(33)26-27(32(30(35)29(26)34)24-11-5-2-6-12-24)22-10-7-13-25(18-22)36-19-20-8-3-1-4-9-20/h1-18,27,33H,19H2/b28-26-
InChIKeyLEJIDWHEOVOTJD-SGEDCAFJSA-N
XLogP6.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675494
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712532
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712544
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666202
(4Z)-1-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605075
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711733
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714374
(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6170807
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721417
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6120686

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108712566) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2)C(c2cccc(OCc3ccccc3)c2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LEJIDWHEOVOTJD-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H22ClNO4/c31-23-16-14-21(15-17-23)28(33)26-27(32(30(35)29(26)34)24-11-5-2-6-12-24)22-10-7-13-25(18-22)36-19-20-8-3-1-4-9-20/h1-18,27,33H,19H2/b28-26-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 495.96 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).