(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C26H24ClNO5S — CID 108687128

IUPAC(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2sccc2C)cc1Cl
InChIInChI=1S/C26H24ClNO5S/c1-14(2)33-18-8-5-16(6-9-18)23(29)21-22(25-15(3)11-12-34-25)28(26(31)24(21)30)17-7-10-20(32-4)19(27)13-17/h5-14,22,29H,1-4H3/b23-21-
InChIKeyFKOUQMCSIKOBFM-LNVKXUELSA-N
MW498.00 g/mol
LogP6.13
Rot. Bonds6

About (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108687128) has the molecular formula C26H24ClNO5S and a molecular weight of 498.00 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108687128
Molecular FormulaC26H24ClNO5S
Molecular Weight498.00 g/mol
Exact Mass497.11
IUPAC Name(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2sccc2C)cc1Cl
InChIInChI=1S/C26H24ClNO5S/c1-14(2)33-18-8-5-16(6-9-18)23(29)21-22(25-15(3)11-12-34-25)28(26(31)24(21)30)17-7-10-20(32-4)19(27)13-17/h5-14,22,29H,1-4H3/b23-21-
InChIKeyFKOUQMCSIKOBFM-LNVKXUELSA-N
XLogP6.13
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687126
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687127
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687080
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686934
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687099
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687035
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610648
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610462
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671046
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610447
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587982
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686996

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108687128) is (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)cc3)C2c2sccc2C)cc1Cl.
What is the InChIKey of (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is FKOUQMCSIKOBFM-LNVKXUELSA-N. The full InChI is InChI=1S/C26H24ClNO5S/c1-14(2)33-18-8-5-16(6-9-18)23(29)21-22(25-15(3)11-12-34-25)28(26(31)24(21)30)17-7-10-20(32-4)19(27)13-17/h5-14,22,29H,1-4H3/b23-21-.
What are the key properties of (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 498.00 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108687128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).