(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C29H21Cl2NO5 — CID 108677307

IUPAC(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C29H21Cl2NO5/c1-36-19-12-10-18(11-13-19)32-25(21-9-5-7-16-6-3-4-8-20(16)21)24(27(34)29(32)35)26(33)17-14-22(30)28(37-2)23(31)15-17/h3-15,25,33H,1-2H3/b26-24+
InChIKeyICDSGDGKMUTGIE-SHHOIMCASA-N
MW534.40 g/mol
LogP6.79
Rot. Bonds5

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677307) has the molecular formula C29H21Cl2NO5 and a molecular weight of 534.40 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108677307
Molecular FormulaC29H21Cl2NO5
Molecular Weight534.40 g/mol
Exact Mass533.08
IUPAC Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C29H21Cl2NO5/c1-36-19-12-10-18(11-13-19)32-25(21-9-5-7-16-6-3-4-8-20(16)21)24(27(34)29(32)35)26(33)17-14-22(30)28(37-2)23(31)15-17/h3-15,25,33H,1-2H3/b26-24+
InChIKeyICDSGDGKMUTGIE-SHHOIMCASA-N
XLogP6.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 56.79
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

(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677508
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677290
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677338
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665928
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677306
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658504
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575835
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606529
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684933
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606544
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677236
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638573

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677307) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2cccc3ccccc23)cc1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is ICDSGDGKMUTGIE-SHHOIMCASA-N. The full InChI is InChI=1S/C29H21Cl2NO5/c1-36-19-12-10-18(11-13-19)32-25(21-9-5-7-16-6-3-4-8-20(16)21)24(27(34)29(32)35)26(33)17-14-22(30)28(37-2)23(31)15-17/h3-15,25,33H,1-2H3/b26-24+.
What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 534.40 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).