(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate

C22H21ClN4O6 — CID 55377146

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21ClN4O6/c1-3-32-20-11-15(13-24)10-17(23)21(20)33-22(29)16-4-5-18(19(12-16)27(30)31)26-8-6-25(7-9-26)14(2)28/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyLQWFOFWQNHJVDT-UHFFFAOYSA-N
MW472.89 g/mol
LogP3.41
Rot. Bonds6

About (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate

(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate (PubChem CID 55377146) has the molecular formula C22H21ClN4O6 and a molecular weight of 472.89 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
PubChem CID55377146
Molecular FormulaC22H21ClN4O6
Molecular Weight472.89 g/mol
Exact Mass472.11
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21ClN4O6/c1-3-32-20-11-15(13-24)10-17(23)21(20)33-22(29)16-4-5-18(19(12-16)27(30)31)26-8-6-25(7-9-26)14(2)28/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyLQWFOFWQNHJVDT-UHFFFAOYSA-N
XLogP3.41
TPSA126.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55597520
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
(2-chloro-4-cyano-6-ethoxyphenyl) 1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 55572840
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 25355685
(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7921053

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate (CID 55377146) is (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate?
The InChIKey is LQWFOFWQNHJVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O6/c1-3-32-20-11-15(13-24)10-17(23)21(20)33-22(29)16-4-5-18(19(12-16)27(30)31)26-8-6-25(7-9-26)14(2)28/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate?
(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate has a molecular weight of 472.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 55377146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).