(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C28H24N2O5 — CID 41101102

IUPAC(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc([C@H]2C(=C(O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C28H24N2O5/c1-3-14-34-22-12-10-19(11-13-22)25-24(27(32)28(33)30(25)23-15-17(2)35-29-23)26(31)21-9-8-18-6-4-5-7-20(18)16-21/h4-13,15-16,25,31H,3,14H2,1-2H3/t25-/m0/s1
InChIKeyKPWNVBQKCNZPAV-VWLOTQADSA-N
MW468.51 g/mol
LogP5.55
Rot. Bonds6

About (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41101102) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID41101102
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc([C@H]2C(=C(O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C28H24N2O5/c1-3-14-34-22-12-10-19(11-13-22)25-24(27(32)28(33)30(25)23-15-17(2)35-29-23)26(31)21-9-8-18-6-4-5-7-20(18)16-21/h4-13,15-16,25,31H,3,14H2,1-2H3/t25-/m0/s1
InChIKeyKPWNVBQKCNZPAV-VWLOTQADSA-N
XLogP5.55
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
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,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98376572
4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-phenylpyrrolidine-2,3-dione
CID 4526525
4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3534719
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98327054
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98344967
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 98335026
methyl 4-[(2R,3E)-3-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98346374
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 6230368
(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98348873
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3818061
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6044622
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 51047948

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 41101102) is (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2C(=C(O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1.
What is the InChIKey of (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KPWNVBQKCNZPAV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-3-14-34-22-12-10-19(11-13-22)25-24(27(32)28(33)30(25)23-15-17(2)35-29-23)26(31)21-9-8-18-6-4-5-7-20(18)16-21/h4-13,15-16,25,31H,3,14H2,1-2H3/t25-/m0/s1.
What are the key properties of (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 468.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41101102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).