ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate

C23H23N3O8 — CID 43010601

IUPACethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O8/c1-2-32-23(29)16-11-15(12-17(13-16)26(30)31)21(27)24-7-9-25(10-8-24)22(28)20-14-33-18-5-3-4-6-19(18)34-20/h3-6,11-13,20H,2,7-10,14H2,1H3
InChIKeyLRTWQZSAOYWIHZ-UHFFFAOYSA-N
MW469.45 g/mol
LogP1.90
Rot. Bonds5

About ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate

ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate (PubChem CID 43010601) has the molecular formula C23H23N3O8 and a molecular weight of 469.45 g/mol. Its IUPAC name is ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
PubChem CID43010601
Molecular FormulaC23H23N3O8
Molecular Weight469.45 g/mol
Exact Mass469.15
IUPAC Nameethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O8/c1-2-32-23(29)16-11-15(12-17(13-16)26(30)31)21(27)24-7-9-25(10-8-24)22(28)20-14-33-18-5-3-4-6-19(18)34-20/h3-6,11-13,20H,2,7-10,14H2,1H3
InChIKeyLRTWQZSAOYWIHZ-UHFFFAOYSA-N
XLogP1.90
TPSA128.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 51.90
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'}

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Related Compounds

ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221370
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42906998
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 67447352
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate
CID 35825267
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methanone
CID 9263431
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 25492363

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate (CID 43010601) is ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The InChIKey is LRTWQZSAOYWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O8/c1-2-32-23(29)16-11-15(12-17(13-16)26(30)31)21(27)24-7-9-25(10-8-24)22(28)20-14-33-18-5-3-4-6-19(18)34-20/h3-6,11-13,20H,2,7-10,14H2,1H3.
What are the key properties of ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate?
ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate has a molecular weight of 469.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate is sourced from PubChem (CID 43010601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).