(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H23BrN2O4 — CID 126477649

IUPAC(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(Br)cc2)cc1C
InChIInChI=1S/C27H23BrN2O4/c1-3-13-34-22-11-8-20(14-17(22)2)25(31)23-24(19-6-9-21(28)10-7-19)30(27(33)26(23)32)16-18-5-4-12-29-15-18/h3-12,14-15,24,31H,1,13,16H2,2H3/b25-23-
InChIKeyJDKJGEVPQVBLGP-BZZOAKBMSA-N
MW519.40 g/mol
LogP5.34
Rot. Bonds7

About (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 126477649) has the molecular formula C27H23BrN2O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID126477649
Molecular FormulaC27H23BrN2O4
Molecular Weight519.40 g/mol
Exact Mass518.08
IUPAC Name(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(Br)cc2)cc1C
InChIInChI=1S/C27H23BrN2O4/c1-3-13-34-22-11-8-20(14-17(22)2)25(31)23-24(19-6-9-21(28)10-7-19)30(27(33)26(23)32)16-18-5-4-12-29-15-18/h3-12,14-15,24,31H,1,13,16H2,2H3/b25-23-
InChIKeyJDKJGEVPQVBLGP-BZZOAKBMSA-N
XLogP5.34
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5R)-5-(4-bromophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98287461
(5R)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40999202
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6043450
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5437459
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448875
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448874
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312187
(5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994954
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6020421
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6273793
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6179637
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6260973

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 126477649) is (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(Br)cc2)cc1C.
What is the InChIKey of (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is JDKJGEVPQVBLGP-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23BrN2O4/c1-3-13-34-22-11-8-20(14-17(22)2)25(31)23-24(19-6-9-21(28)10-7-19)30(27(33)26(23)32)16-18-5-4-12-29-15-18/h3-12,14-15,24,31H,1,13,16H2,2H3/b25-23-.
What are the key properties of (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 519.40 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126477649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).