(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

C32H29NO5 — CID 108704569

IUPAC(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC
InChIInChI=1S/C32H29NO5/c1-5-38-27-18-22(14-16-26(27)37-4)29-28(30(34)24-12-8-10-21-9-6-7-11-23(21)24)31(35)32(36)33(29)25-15-13-19(2)17-20(25)3/h6-18,29,34H,5H2,1-4H3/b30-28+
InChIKeyLWBIEWQNAKDNAY-SJCQXOIGSA-N
MW507.59 g/mol
LogP6.49
Rot. Bonds6

About (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108704569) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108704569
Molecular FormulaC32H29NO5
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Name(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC
InChIInChI=1S/C32H29NO5/c1-5-38-27-18-22(14-16-26(27)37-4)29-28(30(34)24-12-8-10-21-9-6-7-11-23(21)24)31(35)32(36)33(29)25-15-13-19(2)17-20(25)3/h6-18,29,34H,5H2,1-4H3/b30-28+
InChIKeyLWBIEWQNAKDNAY-SJCQXOIGSA-N
XLogP6.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.49
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108704610
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704557
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704535
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704069
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704530
(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108704566
(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108704597
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595100
(4E)-1-(2,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704733
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704033
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704418
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577834

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108704569) is (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC.
What is the InChIKey of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is LWBIEWQNAKDNAY-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H29NO5/c1-5-38-27-18-22(14-16-26(27)37-4)29-28(30(34)24-12-8-10-21-9-6-7-11-23(21)24)31(35)32(36)33(29)25-15-13-19(2)17-20(25)3/h6-18,29,34H,5H2,1-4H3/b30-28+.
What are the key properties of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 507.59 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108704569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).