methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate

C23H14Cl4N6O6 — CID 2748079

IUPACmethyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate
SMILESCOC(=O)c1cc(Cc2ccc(Oc3nc(Cl)nc(Cl)n3)c(C(=O)OC)c2)ccc1Oc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C23H14Cl4N6O6/c1-36-16(34)12-8-10(3-5-14(12)38-22-30-18(24)28-19(25)31-22)7-11-4-6-15(13(9-11)17(35)37-2)39-23-32-20(26)29-21(27)33-23/h3-6,8-9H,7H2,1-2H3
InChIKeyYVOHGWXDKOFSEQ-UHFFFAOYSA-N
MW612.21 g/mol
LogP5.42
Rot. Bonds8

About methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate

methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate (PubChem CID 2748079) has the molecular formula C23H14Cl4N6O6 and a molecular weight of 612.21 g/mol. Its IUPAC name is methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate
PubChem CID2748079
Molecular FormulaC23H14Cl4N6O6
Molecular Weight612.21 g/mol
Exact Mass609.97
IUPAC Namemethyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate
SMILESCOC(=O)c1cc(Cc2ccc(Oc3nc(Cl)nc(Cl)n3)c(C(=O)OC)c2)ccc1Oc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C23H14Cl4N6O6/c1-36-16(34)12-8-10(3-5-14(12)38-22-30-18(24)28-19(25)31-22)7-11-4-6-15(13(9-11)17(35)37-2)39-23-32-20(26)29-21(27)33-23/h3-6,8-9H,7H2,1-2H3
InChIKeyYVOHGWXDKOFSEQ-UHFFFAOYSA-N
XLogP5.42
TPSA148.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.21
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate?
The IUPAC name of methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate (CID 2748079) is methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate.
What is the SMILES notation for methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate?
The canonical SMILES for methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate is COC(=O)c1cc(Cc2ccc(Oc3nc(Cl)nc(Cl)n3)c(C(=O)OC)c2)ccc1Oc1nc(Cl)nc(Cl)n1.
What is the InChIKey of methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate?
The InChIKey is YVOHGWXDKOFSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl4N6O6/c1-36-16(34)12-8-10(3-5-14(12)38-22-30-18(24)28-19(25)31-22)7-11-4-6-15(13(9-11)17(35)37-2)39-23-32-20(26)29-21(27)33-23/h3-6,8-9H,7H2,1-2H3.
What are the key properties of methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate?
methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate has a molecular weight of 612.21 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate is sourced from PubChem (CID 2748079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).