(3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

C25H20Cl2N2O4 — CID 4645165

IUPAC(3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C25H20Cl2N2O4/c1-2-33-20-10-7-17(12-19(20)27)23(30)21-22(16-5-8-18(26)9-6-16)29(25(32)24(21)31)14-15-4-3-11-28-13-15/h3-13,22,30H,2,14H2,1H3
InChIKeyZXDMWTJRTSZISP-UHFFFAOYSA-N
MW483.35 g/mol
LogP3.63
Rot. Bonds6

About (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

(3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 4645165) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
PubChem CID4645165
Molecular FormulaC25H20Cl2N2O4
Molecular Weight483.35 g/mol
Exact Mass482.08
IUPAC Name(3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C25H20Cl2N2O4/c1-2-33-20-10-7-17(12-19(20)27)23(30)21-22(16-5-8-18(26)9-6-16)29(25(32)24(21)31)14-15-4-3-11-28-13-15/h3-13,22,30H,2,14H2,1H3
InChIKeyZXDMWTJRTSZISP-UHFFFAOYSA-N
XLogP3.63
TPSA83.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
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

(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4674025
[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 5141825
(E)-(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6246543
[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 4288399
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6279637
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 6186856
(E)-(4-butoxy-3-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 6141927
(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 44666384
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)pyrrolidine-2,3-dione
CID 6169315
(3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4541324
[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 4670138

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The IUPAC name of (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (CID 4645165) is (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is CCOc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The InChIKey is ZXDMWTJRTSZISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c1-2-33-20-10-7-17(12-19(20)27)23(30)21-22(16-5-8-18(26)9-6-16)29(25(32)24(21)31)14-15-4-3-11-28-13-15/h3-13,22,30H,2,14H2,1H3.
What are the key properties of (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
(3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 483.35 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4645165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).