[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C29H27NO7 — CID 108687692

IUPAC[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C29H27NO7/c1-4-16-36-24-7-5-6-20(17-24)27(32)25-26(19-8-12-23(13-9-19)37-18(2)31)30(29(34)28(25)33)21-10-14-22(35-3)15-11-21/h5-15,17,26,32H,4,16H2,1-3H3/b27-25-
InChIKeyQEMDAHKDJKZYCO-RFBIWTDZSA-N
MW501.54 g/mol
LogP5.04
Rot. Bonds8

About [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687692) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108687692
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C29H27NO7/c1-4-16-36-24-7-5-6-20(17-24)27(32)25-26(19-8-12-23(13-9-19)37-18(2)31)30(29(34)28(25)33)21-10-14-22(35-3)15-11-21/h5-15,17,26,32H,4,16H2,1-3H3/b27-25-
InChIKeyQEMDAHKDJKZYCO-RFBIWTDZSA-N
XLogP5.04
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687431
4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697782
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584207
[4-[(3Z)-1-(4-cyanophenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687867
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682780
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577761
[3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688252
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108642386
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687348
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638337

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687692) is [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is QEMDAHKDJKZYCO-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27NO7/c1-4-16-36-24-7-5-6-20(17-24)27(32)25-26(19-8-12-23(13-9-19)37-18(2)31)30(29(34)28(25)33)21-10-14-22(35-3)15-11-21/h5-15,17,26,32H,4,16H2,1-3H3/b27-25-.
What are the key properties of [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 501.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).