2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

C18H17Cl6N3O — CID 54162086

IUPAC2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCCCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C18H17Cl6N3O/c1-2-3-4-11-28-13-8-5-12(6-9-13)7-10-14-25-15(17(19,20)21)27-16(26-14)18(22,23)24/h5-10H,2-4,11H2,1H3
InChIKeyOPCSNSADWKDQDU-UHFFFAOYSA-N
MW504.07 g/mol
LogP7.26
Rot. Bonds7

About 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 54162086) has the molecular formula C18H17Cl6N3O and a molecular weight of 504.07 g/mol. Its IUPAC name is 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID54162086
Molecular FormulaC18H17Cl6N3O
Molecular Weight504.07 g/mol
Exact Mass500.95
IUPAC Name2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCCCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C18H17Cl6N3O/c1-2-3-4-11-28-13-8-5-12(6-9-13)7-10-14-25-15(17(19,20)21)27-16(26-14)18(22,23)24/h5-10H,2-4,11H2,1H3
InChIKeyOPCSNSADWKDQDU-UHFFFAOYSA-N
XLogP7.26
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-ethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 162222354
3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol
CID 154131642
2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol
CID 158931567
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
CID 87977007
CID 87977007
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol
CID 136660167
1,4-dipentoxybenzene
CID 18314717
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 54162086) is 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is CCCCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is OPCSNSADWKDQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl6N3O/c1-2-3-4-11-28-13-8-5-12(6-9-13)7-10-14-25-15(17(19,20)21)27-16(26-14)18(22,23)24/h5-10H,2-4,11H2,1H3.
What are the key properties of 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 504.07 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 54162086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).