(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C29H24N2O7 — CID 58365714

IUPAC(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OCCO)cc1
InChIInChI=1S/C29H24N2O7/c1-36-21-12-8-19(9-13-21)27(33)25-26(22-4-2-3-5-24(22)37-17-15-32)31(29(35)28(25)34)20-10-6-18(7-11-20)23-14-16-38-30-23/h2-14,16,26,32-33H,15,17H2,1H3/b27-25-
InChIKeyDFTLTRJXMGAHHC-RFBIWTDZSA-N
MW512.52 g/mol
LogP4.35
Rot. Bonds8

About (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 58365714) has the molecular formula C29H24N2O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID58365714
Molecular FormulaC29H24N2O7
Molecular Weight512.52 g/mol
Exact Mass512.16
IUPAC Name(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OCCO)cc1
InChIInChI=1S/C29H24N2O7/c1-36-21-12-8-19(9-13-21)27(33)25-26(22-4-2-3-5-24(22)37-17-15-32)31(29(35)28(25)34)20-10-6-18(7-11-20)23-14-16-38-30-23/h2-14,16,26,32-33H,15,17H2,1H3/b27-25-
InChIKeyDFTLTRJXMGAHHC-RFBIWTDZSA-N
XLogP4.35
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 58365714) is (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OCCO)cc1.
What is the InChIKey of (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is DFTLTRJXMGAHHC-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H24N2O7/c1-36-21-12-8-19(9-13-21)27(33)25-26(22-4-2-3-5-24(22)37-17-15-32)31(29(35)28(25)34)20-10-6-18(7-11-20)23-14-16-38-30-23/h2-14,16,26,32-33H,15,17H2,1H3/b27-25-.
What are the key properties of (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 512.52 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 58365714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).