2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine

C31H31N3O5 — CID 139779883

IUPAC2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine
SMILESC=C(C)Cc1cc(OC)ccc1Oc1nc(Oc2ccccc2)nc(Oc2ccc(OC)cc2CC(=C)C)n1
InChIInChI=1S/C31H31N3O5/c1-20(2)16-22-18-25(35-5)12-14-27(22)38-30-32-29(37-24-10-8-7-9-11-24)33-31(34-30)39-28-15-13-26(36-6)19-23(28)17-21(3)4/h7-15,18-19H,1,3,16-17H2,2,4-6H3
InChIKeyPPIXXWYWRBSUAI-UHFFFAOYSA-N
MW525.61 g/mol
LogP7.50
Rot. Bonds12

About 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine

2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine (PubChem CID 139779883) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine
PubChem CID139779883
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine
SMILESC=C(C)Cc1cc(OC)ccc1Oc1nc(Oc2ccccc2)nc(Oc2ccc(OC)cc2CC(=C)C)n1
InChIInChI=1S/C31H31N3O5/c1-20(2)16-22-18-25(35-5)12-14-27(22)38-30-32-29(37-24-10-8-7-9-11-24)33-31(34-30)39-28-15-13-26(36-6)19-23(28)17-21(3)4/h7-15,18-19H,1,3,16-17H2,2,4-6H3
InChIKeyPPIXXWYWRBSUAI-UHFFFAOYSA-N
XLogP7.50
TPSA84.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine?
The IUPAC name of 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine (CID 139779883) is 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine?
The canonical SMILES for 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine is C=C(C)Cc1cc(OC)ccc1Oc1nc(Oc2ccccc2)nc(Oc2ccc(OC)cc2CC(=C)C)n1.
What is the InChIKey of 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine?
The InChIKey is PPIXXWYWRBSUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-20(2)16-22-18-25(35-5)12-14-27(22)38-30-32-29(37-24-10-8-7-9-11-24)33-31(34-30)39-28-15-13-26(36-6)19-23(28)17-21(3)4/h7-15,18-19H,1,3,16-17H2,2,4-6H3.
What are the key properties of 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine?
2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine has a molecular weight of 525.61 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-methoxy-2-(2-methylprop-2-enyl)phenoxy]-6-phenoxy-1,3,5-triazine is sourced from PubChem (CID 139779883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).