(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C27H29NO4 — CID 108619219

IUPAC(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C27H29NO4/c1-17-6-4-9-20(14-17)24-23(26(30)27(31)28(24)16-22-10-5-13-32-22)25(29)21-12-11-18-7-2-3-8-19(18)15-21/h4,6,9,11-12,14-15,22,24,29H,2-3,5,7-8,10,13,16H2,1H3/b25-23-
InChIKeyPUXSYSPUIUUELY-BZZOAKBMSA-N
MW431.53 g/mol
LogP4.47
Rot. Bonds4

About (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108619219) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108619219
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C27H29NO4/c1-17-6-4-9-20(14-17)24-23(26(30)27(31)28(24)16-22-10-5-13-32-22)25(29)21-12-11-18-7-2-3-8-19(18)15-21/h4,6,9,11-12,14-15,22,24,29H,2-3,5,7-8,10,13,16H2,1H3/b25-23-
InChIKeyPUXSYSPUIUUELY-BZZOAKBMSA-N
XLogP4.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619233
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619248
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619228
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619260
(4E)-5-(2-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645147
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619741
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639842
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 1033302
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639807
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108619219) is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CC2CCCO2)c1.
What is the InChIKey of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PUXSYSPUIUUELY-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H29NO4/c1-17-6-4-9-20(14-17)24-23(26(30)27(31)28(24)16-22-10-5-13-32-22)25(29)21-12-11-18-7-2-3-8-19(18)15-21/h4,6,9,11-12,14-15,22,24,29H,2-3,5,7-8,10,13,16H2,1H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 431.53 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).