(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione

C32H29NO5 — CID 108703438

IUPAC(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cccc3ccccc23)C1c1ccc(OC)c(OCc2ccccc2)c1
InChIInChI=1S/C32H29NO5/c1-3-18-33-29(23-16-17-26(37-2)27(19-23)38-20-21-10-5-4-6-11-21)28(31(35)32(33)36)30(34)25-15-9-13-22-12-7-8-14-24(22)25/h4-17,19,29,34H,3,18,20H2,1-2H3/b30-28+
InChIKeyOXSTZRQDUPPQEQ-SJCQXOIGSA-N
MW507.59 g/mol
LogP6.26
Rot. Bonds8

About (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108703438) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108703438
Molecular FormulaC32H29NO5
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Name(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cccc3ccccc23)C1c1ccc(OC)c(OCc2ccccc2)c1
InChIInChI=1S/C32H29NO5/c1-3-18-33-29(23-16-17-26(37-2)27(19-23)38-20-21-10-5-4-6-11-21)28(31(35)32(33)36)30(34)25-15-9-13-22-12-7-8-14-24(22)25/h4-17,19,29,34H,3,18,20H2,1-2H3/b30-28+
InChIKeyOXSTZRQDUPPQEQ-SJCQXOIGSA-N
XLogP6.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.26
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)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703462
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703445
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703191
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703186
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664483
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703189
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615479
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108611847
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703187
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703148
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108643965

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108703438) is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cccc3ccccc23)C1c1ccc(OC)c(OCc2ccccc2)c1.
What is the InChIKey of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is OXSTZRQDUPPQEQ-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H29NO5/c1-3-18-33-29(23-16-17-26(37-2)27(19-23)38-20-21-10-5-4-6-11-21)28(31(35)32(33)36)30(34)25-15-9-13-22-12-7-8-14-24(22)25/h4-17,19,29,34H,3,18,20H2,1-2H3/b30-28+.
What are the key properties of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 507.59 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108703438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).