methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate

C24H26N4O5 — CID 5085833

IUPACmethyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate
SMILESCCN(CC)c1nc(Oc2ccccc2)nc(Oc2ccccc2C(=COC)C(=O)OC)n1
InChIInChI=1S/C24H26N4O5/c1-5-28(6-2)22-25-23(32-17-12-8-7-9-13-17)27-24(26-22)33-20-15-11-10-14-18(20)19(16-30-3)21(29)31-4/h7-16H,5-6H2,1-4H3
InChIKeyYVIFRWLXOPZWKG-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.46
Rot. Bonds10

About methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate (PubChem CID 5085833) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate
PubChem CID5085833
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Namemethyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate
SMILESCCN(CC)c1nc(Oc2ccccc2)nc(Oc2ccccc2C(=COC)C(=O)OC)n1
InChIInChI=1S/C24H26N4O5/c1-5-28(6-2)22-25-23(32-17-12-8-7-9-13-17)27-24(26-22)33-20-15-11-10-14-18(20)19(16-30-3)21(29)31-4/h7-16H,5-6H2,1-4H3
InChIKeyYVIFRWLXOPZWKG-UHFFFAOYSA-N
XLogP4.46
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate (CID 5085833) is methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate is CCN(CC)c1nc(Oc2ccccc2)nc(Oc2ccccc2C(=COC)C(=O)OC)n1.
What is the InChIKey of methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is YVIFRWLXOPZWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-5-28(6-2)22-25-23(32-17-12-8-7-9-13-17)27-24(26-22)33-20-15-11-10-14-18(20)19(16-30-3)21(29)31-4/h7-16H,5-6H2,1-4H3.
What are the key properties of methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 450.50 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 5085833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).