N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide

C22H15ClN2O6 — CID 4242967

IUPACN-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
SMILESO=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15ClN2O6/c23-15-5-1-13(2-6-15)21(26)17-11-19-20(31-10-9-30-19)12-18(17)24-22(27)14-3-7-16(8-4-14)25(28)29/h1-8,11-12H,9-10H2,(H,24,27)
InChIKeyOMMFVWVGNVAFLJ-UHFFFAOYSA-N
MW438.82 g/mol
LogP4.50
Rot. Bonds5

About N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide

N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide (PubChem CID 4242967) has the molecular formula C22H15ClN2O6 and a molecular weight of 438.82 g/mol. Its IUPAC name is N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
PubChem CID4242967
Molecular FormulaC22H15ClN2O6
Molecular Weight438.82 g/mol
Exact Mass438.06
IUPAC NameN-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
SMILESO=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15ClN2O6/c23-15-5-1-13(2-6-15)21(26)17-11-19-20(31-10-9-30-19)12-18(17)24-22(27)14-3-7-16(8-4-14)25(28)29/h1-8,11-12H,9-10H2,(H,24,27)
InChIKeyOMMFVWVGNVAFLJ-UHFFFAOYSA-N
XLogP4.50
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 1242167
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
CID 5297900
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3835365
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
CID 7333467
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220839
4-chloro-N-[7-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 17018295
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide?
The IUPAC name of N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide (CID 4242967) is N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide?
The canonical SMILES for N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide is O=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide?
The InChIKey is OMMFVWVGNVAFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O6/c23-15-5-1-13(2-6-15)21(26)17-11-19-20(31-10-9-30-19)12-18(17)24-22(27)14-3-7-16(8-4-14)25(28)29/h1-8,11-12H,9-10H2,(H,24,27).
What are the key properties of N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide?
N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide has a molecular weight of 438.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide is sourced from PubChem (CID 4242967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).