methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

C18H17F3N2O6S — CID 67559351

IUPACmethyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIInChI=1S/C18H17F3N2O6S/c1-27-10-13(16(24)28-2)12-7-5-4-6-11(12)9-29-15-8-14(18(19,20)21)22-17(23-15)30(3,25)26/h4-8,10H,9H2,1-3H3
InChIKeyKZPMYYUJFYSDCM-UHFFFAOYSA-N
MW446.40 g/mol
LogP2.64
Rot. Bonds7

About methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate

methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate (PubChem CID 67559351) has the molecular formula C18H17F3N2O6S and a molecular weight of 446.40 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
PubChem CID67559351
Molecular FormulaC18H17F3N2O6S
Molecular Weight446.40 g/mol
Exact Mass446.08
IUPAC Namemethyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIInChI=1S/C18H17F3N2O6S/c1-27-10-13(16(24)28-2)12-7-5-4-6-11(12)9-29-15-8-14(18(19,20)21)22-17(23-15)30(3,25)26/h4-8,10H,9H2,1-3H3
InChIKeyKZPMYYUJFYSDCM-UHFFFAOYSA-N
XLogP2.64
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 143783706
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
methyl (E)-2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 10194309
methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 85340354
methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 163805869
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655074
methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 87773723
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
methyl (E)-3-methoxy-2-[2-[(9-oxofluoren-2-yl)oxymethyl]phenyl]prop-2-enoate
CID 71473031

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate (CID 67559351) is methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate is COC=C(C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(S(C)(=O)=O)n1.
What is the InChIKey of methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is KZPMYYUJFYSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O6S/c1-27-10-13(16(24)28-2)12-7-5-4-6-11(12)9-29-15-8-14(18(19,20)21)22-17(23-15)30(3,25)26/h4-8,10H,9H2,1-3H3.
What are the key properties of methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate?
methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 446.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67559351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).