(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C32H35NO6 — CID 6170374

IUPAC(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C32H35NO6/c1-3-4-20-38-27-13-8-12-25(21-27)30(34)28-29(33(18-9-19-37-2)32(36)31(28)35)24-14-16-26(17-15-24)39-22-23-10-6-5-7-11-23/h5-8,10-17,21,29,34H,3-4,9,18-20,22H2,1-2H3/b30-28+
InChIKeyIXBSGKHSTWCPSZ-SJCQXOIGSA-N
MW529.63 g/mol
LogP5.90
Rot. Bonds13

About (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6170374) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6170374
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C32H35NO6/c1-3-4-20-38-27-13-8-12-25(21-27)30(34)28-29(33(18-9-19-37-2)32(36)31(28)35)24-14-16-26(17-15-24)39-22-23-10-6-5-7-11-23/h5-8,10-17,21,29,34H,3-4,9,18-20,22H2,1-2H3/b30-28+
InChIKeyIXBSGKHSTWCPSZ-SJCQXOIGSA-N
XLogP5.90
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633291
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169890
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6170304
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6170971
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633287
(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6121315
5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631082
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703030
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633577
5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3688509
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170439

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6170374) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IXBSGKHSTWCPSZ-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H35NO6/c1-3-4-20-38-27-13-8-12-25(21-27)30(34)28-29(33(18-9-19-37-2)32(36)31(28)35)24-14-16-26(17-15-24)39-22-23-10-6-5-7-11-23/h5-8,10-17,21,29,34H,3-4,9,18-20,22H2,1-2H3/b30-28+.
What are the key properties of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 529.63 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).