2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile

C23H19ClN4O5 — CID 55834850

IUPAC2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)o1
InChIInChI=1S/C23H19ClN4O5/c24-17-5-7-19(20(13-17)28(30)31)26-9-11-27(12-10-26)23(29)22-8-6-18(33-22)15-32-21-4-2-1-3-16(21)14-25/h1-8,13H,9-12,15H2
InChIKeyITWGNSMGQXUXPZ-UHFFFAOYSA-N
MW466.88 g/mol
LogP4.25
Rot. Bonds6

About 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile

2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile (PubChem CID 55834850) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
PubChem CID55834850
Molecular FormulaC23H19ClN4O5
Molecular Weight466.88 g/mol
Exact Mass466.10
IUPAC Name2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)o1
InChIInChI=1S/C23H19ClN4O5/c24-17-5-7-19(20(13-17)28(30)31)26-9-11-27(12-10-26)23(29)22-8-6-18(33-22)15-32-21-4-2-1-3-16(21)14-25/h1-8,13H,9-12,15H2
InChIKeyITWGNSMGQXUXPZ-UHFFFAOYSA-N
XLogP4.25
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile
CID 47051145
2-[[5-[4-(2-cyanophenyl)sulfonylpiperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834847
2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55829905
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone
CID 55635324
2-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 4822358
1-[3-fluoro-4-[4-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55760106
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19572409
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile (CID 55834850) is 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile is N#Cc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)o1.
What is the InChIKey of 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile?
The InChIKey is ITWGNSMGQXUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5/c24-17-5-7-19(20(13-17)28(30)31)26-9-11-27(12-10-26)23(29)22-8-6-18(33-22)15-32-21-4-2-1-3-16(21)14-25/h1-8,13H,9-12,15H2.
What are the key properties of 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile?
2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile has a molecular weight of 466.88 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 55834850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).