2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C27H25NO7 — CID 108607654

IUPAC2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccco2)c1
InChIInChI=1S/C27H25NO7/c1-16(2)15-35-20-6-3-5-18(14-20)25(31)23-24(21-7-4-12-34-21)28(27(33)26(23)32)19-10-8-17(9-11-19)13-22(29)30/h3-12,14,16,24,31H,13,15H2,1-2H3,(H,29,30)/b25-23-
InChIKeyKKYIIQZFUICINI-BZZOAKBMSA-N
MW475.50 g/mol
LogP4.57
Rot. Bonds8

About 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108607654) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID108607654
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccco2)c1
InChIInChI=1S/C27H25NO7/c1-16(2)15-35-20-6-3-5-18(14-20)25(31)23-24(21-7-4-12-34-21)28(27(33)26(23)32)19-10-8-17(9-11-19)13-22(29)30/h3-12,14,16,24,31H,13,15H2,1-2H3,(H,29,30)/b25-23-
InChIKeyKKYIIQZFUICINI-BZZOAKBMSA-N
XLogP4.57
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
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)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108654343
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655473
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608002
2-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108718345
2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108706370
(4Z)-5-(furan-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653247
methyl 2-[4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685004
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638339
2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607667
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606696
4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655472
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655474

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108607654) is 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccco2)c1.
What is the InChIKey of 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is KKYIIQZFUICINI-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO7/c1-16(2)15-35-20-6-3-5-18(14-20)25(31)23-24(21-7-4-12-34-21)28(27(33)26(23)32)19-10-8-17(9-11-19)13-22(29)30/h3-12,14,16,24,31H,13,15H2,1-2H3,(H,29,30)/b25-23-.
What are the key properties of 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 475.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108607654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).