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

C26H23N3O6 — CID 6230289

IUPAC(E)-[2-(3-nitrophenyl)-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)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H23N3O6/c1-16(2)35-21-10-8-18(9-11-21)24(30)22-23(19-6-3-7-20(13-19)29(33)34)28(26(32)25(22)31)15-17-5-4-12-27-14-17/h3-14,16,23,30H,15H2,1-2H3/b24-22+
InChIKeyCCUMFWYOVRZAQO-ZNTNEXAZSA-N
MW473.49 g/mol
LogP2.62
Rot. Bonds7

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

(E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 6230289) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID6230289
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(E)-[2-(3-nitrophenyl)-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)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H23N3O6/c1-16(2)35-21-10-8-18(9-11-21)24(30)22-23(19-6-3-7-20(13-19)29(33)34)28(26(32)25(22)31)15-17-5-4-12-27-14-17/h3-14,16,23,30H,15H2,1-2H3/b24-22+
InChIKeyCCUMFWYOVRZAQO-ZNTNEXAZSA-N
XLogP2.62
TPSA126.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 44666384
[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)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(E)-[4,5-dioxo-2-(3-prop-2-enoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6253192
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6229861
[2-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5040912
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
(3-methyl-4-phenylmethoxyphenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4541324
(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
(E)-(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6246543
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4976758

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of (E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 6230289) is (E)-[2-(3-nitrophenyl)-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-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for (E)-[2-(3-nitrophenyl)-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)C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is CCUMFWYOVRZAQO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-16(2)35-21-10-8-18(9-11-21)24(30)22-23(19-6-3-7-20(13-19)29(33)34)28(26(32)25(22)31)15-17-5-4-12-27-14-17/h3-14,16,23,30H,15H2,1-2H3/b24-22+.
What are the key properties of (E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
(E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 473.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 6230289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).