(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C27H33BrN2O5 — CID 6267471

IUPAC(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C27H33BrN2O5/c1-6-29(7-2)11-8-12-30-23(18-14-20(28)25(32)21(15-18)35-5)22(26(33)27(30)34)24(31)19-13-16(3)9-10-17(19)4/h9-10,13-15,23,31-32H,6-8,11-12H2,1-5H3/b24-22+
InChIKeyJNBKOSCAFRFAIE-ZNTNEXAZSA-N
MW545.47 g/mol
LogP4.93
Rot. Bonds9

About (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 6267471) has the molecular formula C27H33BrN2O5 and a molecular weight of 545.47 g/mol. Its IUPAC name is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID6267471
Molecular FormulaC27H33BrN2O5
Molecular Weight545.47 g/mol
Exact Mass544.16
IUPAC Name(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C27H33BrN2O5/c1-6-29(7-2)11-8-12-30-23(18-14-20(28)25(32)21(15-18)35-5)22(26(33)27(30)34)24(31)19-13-16(3)9-10-17(19)4/h9-10,13-15,23,31-32H,6-8,11-12H2,1-5H3/b24-22+
InChIKeyJNBKOSCAFRFAIE-ZNTNEXAZSA-N
XLogP4.93
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6267458
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3555270
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267397
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 5118200
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 6267545
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28838552
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838388
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28838064
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4704177
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 2933967

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 6267471) is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is JNBKOSCAFRFAIE-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H33BrN2O5/c1-6-29(7-2)11-8-12-30-23(18-14-20(28)25(32)21(15-18)35-5)22(26(33)27(30)34)24(31)19-13-16(3)9-10-17(19)4/h9-10,13-15,23,31-32H,6-8,11-12H2,1-5H3/b24-22+.
What are the key properties of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 545.47 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6267471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).