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

C30H24ClNO6 — CID 108716161

IUPAC(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(Cl)c(OC)c3)C(=O)C(=O)N2c2cccc3ccccc23)ccc1O
InChIInChI=1S/C30H24ClNO6/c1-3-38-25-15-18(12-14-23(25)33)27-26(28(34)19-11-13-21(31)24(16-19)37-2)29(35)30(36)32(27)22-10-6-8-17-7-4-5-9-20(17)22/h4-16,27,33-34H,3H2,1-2H3/b28-26+
InChIKeyAFWWMMQSISOVEQ-BYCLXTJYSA-N
MW529.98 g/mol
LogP6.23
Rot. Bonds6

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

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108716161) has the molecular formula C30H24ClNO6 and a molecular weight of 529.98 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108716161
Molecular FormulaC30H24ClNO6
Molecular Weight529.98 g/mol
Exact Mass529.13
IUPAC Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(Cl)c(OC)c3)C(=O)C(=O)N2c2cccc3ccccc23)ccc1O
InChIInChI=1S/C30H24ClNO6/c1-3-38-25-15-18(12-14-23(25)33)27-26(28(34)19-11-13-21(31)24(16-19)37-2)29(35)30(36)32(27)22-10-6-8-17-7-4-5-9-20(17)22/h4-16,27,33-34H,3H2,1-2H3/b28-26+
InChIKeyAFWWMMQSISOVEQ-BYCLXTJYSA-N
XLogP6.23
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 56.23
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)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108716157
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108716200
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589848
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638429
(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715899
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632771
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642306
(4E)-1-(5-chloro-2-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108716013
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582475
(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715903
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630066
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715739

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108716161) is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(Cl)c(OC)c3)C(=O)C(=O)N2c2cccc3ccccc23)ccc1O.
What is the InChIKey of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is AFWWMMQSISOVEQ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H24ClNO6/c1-3-38-25-15-18(12-14-23(25)33)27-26(28(34)19-11-13-21(31)24(16-19)37-2)29(35)30(36)32(27)22-10-6-8-17-7-4-5-9-20(17)22/h4-16,27,33-34H,3H2,1-2H3/b28-26+.
What are the key properties of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 529.98 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108716161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).