[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H34N2O6 — CID 108611162

IUPAC[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C28H34N2O6/c1-5-6-7-18-35-22-12-10-21(11-13-22)26(32)24-25(20-8-14-23(15-9-20)36-19(2)31)30(17-16-29(3)4)28(34)27(24)33/h8-15,25,32H,5-7,16-18H2,1-4H3/b26-24-
InChIKeyQZKTZLDHUFDYFU-LCUIJRPUSA-N
MW494.59 g/mol
LogP4.16
Rot. Bonds11

About [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611162) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611162
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C28H34N2O6/c1-5-6-7-18-35-22-12-10-21(11-13-22)26(32)24-25(20-8-14-23(15-9-20)36-19(2)31)30(17-16-29(3)4)28(34)27(24)33/h8-15,25,32H,5-7,16-18H2,1-4H3/b26-24-
InChIKeyQZKTZLDHUFDYFU-LCUIJRPUSA-N
XLogP4.16
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40969497
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135826
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4513885
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 18811793
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6197412
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3959577
[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663552
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28765966
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6996865
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 7023449
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649697
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6292350

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611162) is [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is QZKTZLDHUFDYFU-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-5-6-7-18-35-22-12-10-21(11-13-22)26(32)24-25(20-8-14-23(15-9-20)36-19(2)31)30(17-16-29(3)4)28(34)27(24)33/h8-15,25,32H,5-7,16-18H2,1-4H3/b26-24-.
What are the key properties of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 494.59 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).