(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C24H20ClNO6 — CID 108652682

IUPAC(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)ccc3OC)C2c2ccco2)c1
InChIInChI=1S/C24H20ClNO6/c1-3-31-16-7-4-6-15(13-16)26-21(19-8-5-11-32-19)20(23(28)24(26)29)22(27)17-12-14(25)9-10-18(17)30-2/h4-13,21,27H,3H2,1-2H3/b22-20-
InChIKeyQLERBIVCENBVIW-XDOYNYLZSA-N
MW453.88 g/mol
LogP4.97
Rot. Bonds6

About (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108652682) has the molecular formula C24H20ClNO6 and a molecular weight of 453.88 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108652682
Molecular FormulaC24H20ClNO6
Molecular Weight453.88 g/mol
Exact Mass453.10
IUPAC Name(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)ccc3OC)C2c2ccco2)c1
InChIInChI=1S/C24H20ClNO6/c1-3-31-16-7-4-6-15(13-16)26-21(19-8-5-11-32-19)20(23(28)24(26)29)22(27)17-12-14(25)9-10-18(17)30-2/h4-13,21,27H,3H2,1-2H3/b22-20-
InChIKeyQLERBIVCENBVIW-XDOYNYLZSA-N
XLogP4.97
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.97
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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590712
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654728
(4E)-1-(3-chlorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676111
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596181
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606711
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654348
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108608954
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652599
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654356
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654611
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607211
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653644

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108652682) is (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)ccc3OC)C2c2ccco2)c1.
What is the InChIKey of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is QLERBIVCENBVIW-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H20ClNO6/c1-3-31-16-7-4-6-15(13-16)26-21(19-8-5-11-32-19)20(23(28)24(26)29)22(27)17-12-14(25)9-10-18(17)30-2/h4-13,21,27H,3H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 453.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108652682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).