(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C27H31BrN2O4 — CID 108690775

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C27H31BrN2O4/c1-4-29(5-2)20-11-8-18(9-12-20)24-23(25(31)19-10-13-22(28)17(3)15-19)26(32)27(33)30(24)16-21-7-6-14-34-21/h8-13,15,21,24,31H,4-7,14,16H2,1-3H3/b25-23-
InChIKeyRVDUOVDNXNIHAM-BZZOAKBMSA-N
MW527.46 g/mol
LogP5.20
Rot. Bonds7

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108690775) has the molecular formula C27H31BrN2O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108690775
Molecular FormulaC27H31BrN2O4
Molecular Weight527.46 g/mol
Exact Mass526.15
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C27H31BrN2O4/c1-4-29(5-2)20-11-8-18(9-12-20)24-23(25(31)19-10-13-22(28)17(3)15-19)26(32)27(33)30(24)16-21-7-6-14-34-21/h8-13,15,21,24,31H,4-7,14,16H2,1-3H3/b25-23-
InChIKeyRVDUOVDNXNIHAM-BZZOAKBMSA-N
XLogP5.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634152
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690807
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690819
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690800
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690808
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108711260
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
(4E)-5-[4-(diethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690849
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705580
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1033629
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108649311
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617000

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108690775) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RVDUOVDNXNIHAM-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31BrN2O4/c1-4-29(5-2)20-11-8-18(9-12-20)24-23(25(31)19-10-13-22(28)17(3)15-19)26(32)27(33)30(24)16-21-7-6-14-34-21/h8-13,15,21,24,31H,4-7,14,16H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 527.46 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).