(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C27H25NO5 — CID 108613361

IUPAC(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C27H25NO5/c1-32-21-9-4-8-19(15-21)24-23(26(30)27(31)28(24)16-22-10-5-13-33-22)25(29)20-12-11-17-6-2-3-7-18(17)14-20/h2-4,6-9,11-12,14-15,22,24,29H,5,10,13,16H2,1H3/b25-23-
InChIKeyBAXQYBPWHZRZOP-BZZOAKBMSA-N
MW443.50 g/mol
LogP4.45
Rot. Bonds5

About (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108613361) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108613361
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C27H25NO5/c1-32-21-9-4-8-19(15-21)24-23(26(30)27(31)28(24)16-22-10-5-13-33-22)25(29)20-12-11-17-6-2-3-7-18(17)14-20/h2-4,6-9,11-12,14-15,22,24,29H,5,10,13,16H2,1H3/b25-23-
InChIKeyBAXQYBPWHZRZOP-BZZOAKBMSA-N
XLogP4.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.45
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

(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4633022
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613318
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619248
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395096
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613377
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613344
(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6170199
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 1033302
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98387277
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1496372
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6170201

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108613361) is (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CC2CCCO2)c1.
What is the InChIKey of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BAXQYBPWHZRZOP-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO5/c1-32-21-9-4-8-19(15-21)24-23(26(30)27(31)28(24)16-22-10-5-13-33-22)25(29)20-12-11-17-6-2-3-7-18(17)14-20/h2-4,6-9,11-12,14-15,22,24,29H,5,10,13,16H2,1H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108613361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).