[4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone

C21H18Cl2N4O6 — CID 58059720

IUPAC[4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc(COCCOCCOc2nc(Cl)nc(Cl)n2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18Cl2N4O6/c22-19-24-20(23)26-21(25-19)33-12-11-31-9-10-32-13-14-1-3-15(4-2-14)18(28)16-5-7-17(8-6-16)27(29)30/h1-8H,9-13H2
InChIKeyXLFSOFCDVCTNRJ-UHFFFAOYSA-N
MW493.30 g/mol
LogP3.93
Rot. Bonds12

About [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone

[4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone (PubChem CID 58059720) has the molecular formula C21H18Cl2N4O6 and a molecular weight of 493.30 g/mol. Its IUPAC name is [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone
PubChem CID58059720
Molecular FormulaC21H18Cl2N4O6
Molecular Weight493.30 g/mol
Exact Mass492.06
IUPAC Name[4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc(COCCOCCOc2nc(Cl)nc(Cl)n2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18Cl2N4O6/c22-19-24-20(23)26-21(25-19)33-12-11-31-9-10-32-13-14-1-3-15(4-2-14)18(28)16-5-7-17(8-6-16)27(29)30/h1-8H,9-13H2
InChIKeyXLFSOFCDVCTNRJ-UHFFFAOYSA-N
XLogP3.93
TPSA126.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[(4-nitrophenyl)methoxy]-1,3,5-triazine
CID 138975635
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one
CID 21323877
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
4-(4-nitrobenzoyl)benzoate
CID 6943506
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone (CID 58059720) is [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone is O=C(c1ccc(COCCOCCOc2nc(Cl)nc(Cl)n2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone?
The InChIKey is XLFSOFCDVCTNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O6/c22-19-24-20(23)26-21(25-19)33-12-11-31-9-10-32-13-14-1-3-15(4-2-14)18(28)16-5-7-17(8-6-16)27(29)30/h1-8H,9-13H2.
What are the key properties of [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone?
[4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone has a molecular weight of 493.30 g/mol, XLogP of 3.93, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethoxy]ethoxymethyl]phenyl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 58059720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).