2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C22H17ClFN3O6 — CID 90643503

IUPAC2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESO=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1c(F)cccc1Cl)c1cccc2c1OCCO2
InChIInChI=1S/C22H17ClFN3O6/c23-16-4-2-5-17(24)14(16)7-8-19-25-13-20(27(29)30)26(19)9-10-33-22(28)15-3-1-6-18-21(15)32-12-11-31-18/h1-8,13H,9-12H2/b8-7-
InChIKeySQOFOXGLQDLORS-FPLPWBNLSA-N
MW473.84 g/mol
LogP4.38
Rot. Bonds7

About 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 90643503) has the molecular formula C22H17ClFN3O6 and a molecular weight of 473.84 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Name2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID90643503
Molecular FormulaC22H17ClFN3O6
Molecular Weight473.84 g/mol
Exact Mass473.08
IUPAC Name2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESO=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1c(F)cccc1Cl)c1cccc2c1OCCO2
InChIInChI=1S/C22H17ClFN3O6/c23-16-4-2-5-17(24)14(16)7-8-19-25-13-20(27(29)30)26(19)9-10-33-22(28)15-3-1-6-18-21(15)32-12-11-31-18/h1-8,13H,9-12H2/b8-7-
InChIKeySQOFOXGLQDLORS-FPLPWBNLSA-N
XLogP4.38
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.84
LogP ≤ 54.38
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

2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643499
2-[2-[(Z)-2-(2-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643488
2-[2-[(Z)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643489
2-[2-[(Z)-2-(4-bromophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643493
2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643494
2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643495
2-[2-[(Z)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643496
2-[2-[(Z)-2-(3-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643498
2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643501
2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643502
2-[2-[(Z)-2-naphthalen-1-ylethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643504
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 2-phenylmethoxybenzoate
CID 122189411

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 90643503) is 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1c(F)cccc1Cl)c1cccc2c1OCCO2.
What is the InChIKey of 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is SQOFOXGLQDLORS-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H17ClFN3O6/c23-16-4-2-5-17(24)14(16)7-8-19-25-13-20(27(29)30)26(19)9-10-33-22(28)15-3-1-6-18-21(15)32-12-11-31-18/h1-8,13H,9-12H2/b8-7-.
What are the key properties of 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 473.84 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 90643503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).