(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

C26H22Cl2N2O4 — CID 44666384

IUPAC(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC(C)Oc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H22Cl2N2O4/c1-15(2)34-19-8-5-17(6-9-19)24(31)22-23(18-7-10-20(27)21(28)12-18)30(26(33)25(22)32)14-16-4-3-11-29-13-16/h3-13,15,23,31H,14H2,1-2H3/b24-22+
InChIKeyXIKKWVMYCOSGGR-ZNTNEXAZSA-N
MW497.38 g/mol
LogP4.02
Rot. Bonds6

About (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 44666384) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID44666384
Molecular FormulaC26H22Cl2N2O4
Molecular Weight497.38 g/mol
Exact Mass496.10
IUPAC Name(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC(C)Oc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H22Cl2N2O4/c1-15(2)34-19-8-5-17(6-9-19)24(31)22-23(18-7-10-20(27)21(28)12-18)30(26(33)25(22)32)14-16-4-3-11-29-13-16/h3-13,15,23,31H,14H2,1-2H3/b24-22+
InChIKeyXIKKWVMYCOSGGR-ZNTNEXAZSA-N
XLogP4.02
TPSA83.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.02
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

[2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4921827
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6222474
(E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230289
(4-butoxy-2-methylphenyl)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 3917701
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6229861
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
(E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 6087970
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4674025
(E)-(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6246543
[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 5141825
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(3-chloro-4-ethoxyphenyl)-[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4645165

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 44666384) is (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is CC(C)Oc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is XIKKWVMYCOSGGR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4/c1-15(2)34-19-8-5-17(6-9-19)24(31)22-23(18-7-10-20(27)21(28)12-18)30(26(33)25(22)32)14-16-4-3-11-29-13-16/h3-13,15,23,31H,14H2,1-2H3/b24-22+.
What are the key properties of (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 497.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 44666384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).