methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate

C22H11Cl2F5N6O7 — CID 57337655

IUPACmethyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2nc(Cl)nc(OC)n2)c(Oc2c(F)c(F)c(F)c(F)c2F)c(Oc2nc(Cl)nc(OC)n2)c1
InChIInChI=1S/C22H11Cl2F5N6O7/c1-37-16(36)6-4-7(40-21-32-17(23)30-19(34-21)38-2)14(42-15-12(28)10(26)9(25)11(27)13(15)29)8(5-6)41-22-33-18(24)31-20(35-22)39-3/h4-5H,1-3H3
InChIKeyCSCHPRVEYGOFQN-UHFFFAOYSA-N
MW637.26 g/mol
LogP5.24
Rot. Bonds9

About methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate

methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate (PubChem CID 57337655) has the molecular formula C22H11Cl2F5N6O7 and a molecular weight of 637.26 g/mol. Its IUPAC name is methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate
PubChem CID57337655
Molecular FormulaC22H11Cl2F5N6O7
Molecular Weight637.26 g/mol
Exact Mass636.00
IUPAC Namemethyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate
SMILESCOC(=O)c1cc(Oc2nc(Cl)nc(OC)n2)c(Oc2c(F)c(F)c(F)c(F)c2F)c(Oc2nc(Cl)nc(OC)n2)c1
InChIInChI=1S/C22H11Cl2F5N6O7/c1-37-16(36)6-4-7(40-21-32-17(23)30-19(34-21)38-2)14(42-15-12(28)10(26)9(25)11(27)13(15)29)8(5-6)41-22-33-18(24)31-20(35-22)39-3/h4-5H,1-3H3
InChIKeyCSCHPRVEYGOFQN-UHFFFAOYSA-N
XLogP5.24
TPSA149.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.26
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate?
The IUPAC name of methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate (CID 57337655) is methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate.
What is the SMILES notation for methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate?
The canonical SMILES for methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate is COC(=O)c1cc(Oc2nc(Cl)nc(OC)n2)c(Oc2c(F)c(F)c(F)c(F)c2F)c(Oc2nc(Cl)nc(OC)n2)c1.
What is the InChIKey of methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate?
The InChIKey is CSCHPRVEYGOFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2F5N6O7/c1-37-16(36)6-4-7(40-21-32-17(23)30-19(34-21)38-2)14(42-15-12(28)10(26)9(25)11(27)13(15)29)8(5-6)41-22-33-18(24)31-20(35-22)39-3/h4-5H,1-3H3.
What are the key properties of methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate?
methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate has a molecular weight of 637.26 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate is sourced from PubChem (CID 57337655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).