(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C27H27NO5 — CID 108621463

IUPAC(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C27H27NO5/c1-17(2)33-20-11-6-10-19(16-20)24-23(26(30)27(31)28(24)14-15-32-3)25(29)22-13-7-9-18-8-4-5-12-21(18)22/h4-13,16-17,24,29H,14-15H2,1-3H3/b25-23-
InChIKeyASHBFGYVRDOTFQ-BZZOAKBMSA-N
MW445.52 g/mol
LogP4.70
Rot. Bonds7

About (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621463) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108621463
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C27H27NO5/c1-17(2)33-20-11-6-10-19(16-20)24-23(26(30)27(31)28(24)14-15-32-3)25(29)22-13-7-9-18-8-4-5-12-21(18)22/h4-13,16-17,24,29H,14-15H2,1-3H3/b25-23-
InChIKeyASHBFGYVRDOTFQ-BZZOAKBMSA-N
XLogP4.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.70
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

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637771
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664568
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586154
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721586
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586491
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613074
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671402
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635437
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664483
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586596
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6238829
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621482

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621463) is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1cccc(OC(C)C)c1.
What is the InChIKey of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ASHBFGYVRDOTFQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO5/c1-17(2)33-20-11-6-10-19(16-20)24-23(26(30)27(31)28(24)14-15-32-3)25(29)22-13-7-9-18-8-4-5-12-21(18)22/h4-13,16-17,24,29H,14-15H2,1-3H3/b25-23-.
What are the key properties of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 445.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).