(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C31H32ClNO4 — CID 108717379

IUPAC(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C31H32ClNO4/c1-18(2)19-9-14-23(15-10-19)33-27(20-7-12-22(13-8-20)31(3,4)5)26(29(35)30(33)36)28(34)21-11-16-24(32)25(17-21)37-6/h7-18,27,34H,1-6H3/b28-26-
InChIKeyKLQIWILECKOPOS-SGEDCAFJSA-N
MW518.05 g/mol
LogP7.40
Rot. Bonds5

About (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108717379) has the molecular formula C31H32ClNO4 and a molecular weight of 518.05 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108717379
Molecular FormulaC31H32ClNO4
Molecular Weight518.05 g/mol
Exact Mass517.20
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C31H32ClNO4/c1-18(2)19-9-14-23(15-10-19)33-27(20-7-12-22(13-8-20)31(3,4)5)26(29(35)30(33)36)28(34)21-11-16-24(32)25(17-21)37-6/h7-18,27,34H,1-6H3/b28-26-
InChIKeyKLQIWILECKOPOS-SGEDCAFJSA-N
XLogP7.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 57.40
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)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108717727
(4Z)-1-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666249
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670771
(4Z)-1,5-bis(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108717465
(4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108682941
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679641
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581855
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679721
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108706534
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108700747
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670866
(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670776

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108717379) is (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)ccc1Cl.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is KLQIWILECKOPOS-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32ClNO4/c1-18(2)19-9-14-23(15-10-19)33-27(20-7-12-22(13-8-20)31(3,4)5)26(29(35)30(33)36)28(34)21-11-16-24(32)25(17-21)37-6/h7-18,27,34H,1-6H3/b28-26-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 518.05 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108717379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).