(2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

C28H26FN3O4 — CID 90644853

IUPAC(2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCN(c4ccc(F)cc4)CC3)cc1)C2=O
InChIInChI=1S/C28H26FN3O4/c29-20-6-8-21(9-7-20)32-14-12-31(13-15-32)16-17-35-22-10-4-19(5-11-22)18-25-26(33)23-2-1-3-24(28(30)34)27(23)36-25/h1-11,18H,12-17H2,(H2,30,34)/b25-18-
InChIKeyJJJZFUMXIICAON-BWAHOGKJSA-N
MW487.53 g/mol
LogP3.74
Rot. Bonds7

About (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

(2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (PubChem CID 90644853) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
PubChem CID90644853
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name(2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCN(c4ccc(F)cc4)CC3)cc1)C2=O
InChIInChI=1S/C28H26FN3O4/c29-20-6-8-21(9-7-20)32-14-12-31(13-15-32)16-17-35-22-10-4-19(5-11-22)18-25-26(33)23-2-1-3-24(28(30)34)27(23)36-25/h1-11,18H,12-17H2,(H2,30,34)/b25-18-
InChIKeyJJJZFUMXIICAON-BWAHOGKJSA-N
XLogP3.74
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 90644850
(2Z)-2-[[4-[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155534031
[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 25126008
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]-1,3,4-oxadiazole
CID 13062016
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one
CID 95025626
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55885131
2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzamide
CID 38858953

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (CID 90644853) is (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCN(c4ccc(F)cc4)CC3)cc1)C2=O.
What is the InChIKey of (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The InChIKey is JJJZFUMXIICAON-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H26FN3O4/c29-20-6-8-21(9-7-20)32-14-12-31(13-15-32)16-17-35-22-10-4-19(5-11-22)18-25-26(33)23-2-1-3-24(28(30)34)27(23)36-25/h1-11,18H,12-17H2,(H2,30,34)/b25-18-.
What are the key properties of (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
(2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is sourced from PubChem (CID 90644853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).