methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C27H23NO6 — CID 108607321

IUPACmethyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccco2)cc1
InChIInChI=1S/C27H23NO6/c1-33-27(32)17-10-12-20(13-11-17)28-23(21-7-4-14-34-21)22(25(30)26(28)31)24(29)19-9-8-16-5-2-3-6-18(16)15-19/h4,7-15,23,29H,2-3,5-6H2,1H3/b24-22-
InChIKeyPKGBRMMRAPPZTO-GYHWCHFESA-N
MW457.48 g/mol
LogP4.57
Rot. Bonds4

About methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108607321) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108607321
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Namemethyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccco2)cc1
InChIInChI=1S/C27H23NO6/c1-33-27(32)17-10-12-20(13-11-17)28-23(21-7-4-14-34-21)22(25(30)26(28)31)24(29)19-9-8-16-5-2-3-6-18(16)15-19/h4,7-15,23,29H,2-3,5-6H2,1H3/b24-22-
InChIKeyPKGBRMMRAPPZTO-GYHWCHFESA-N
XLogP4.57
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.57
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

(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653226
(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108685713
methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607338
(4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108655139
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607335
methyl 4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607310
methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607319
(4Z)-1-cyclopentyl-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108657030
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653616
4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108607408
(4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638353
methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108607321) is methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCC4)C2c2ccco2)cc1.
What is the InChIKey of methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PKGBRMMRAPPZTO-GYHWCHFESA-N. The full InChI is InChI=1S/C27H23NO6/c1-33-27(32)17-10-12-20(13-11-17)28-23(21-7-4-14-34-21)22(25(30)26(28)31)24(29)19-9-8-16-5-2-3-6-18(16)15-19/h4,7-15,23,29H,2-3,5-6H2,1H3/b24-22-.
What are the key properties of methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 457.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108607321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).