methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C21H21F3N2O5 — CID 143783706

IUPACmethyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESC=CC(C)Oc1nc(OCc2ccccc2/C(=C/OC)C(=O)OC)cc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N2O5/c1-5-13(2)31-20-25-17(21(22,23)24)10-18(26-20)30-11-14-8-6-7-9-15(14)16(12-28-3)19(27)29-4/h5-10,12-13H,1,11H2,2-4H3/b16-12-
InChIKeyDDOXXMQMWGKFLQ-VBKFSLOCSA-N
MW438.40 g/mol
LogP4.19
Rot. Bonds9

About methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 143783706) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID143783706
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Namemethyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESC=CC(C)Oc1nc(OCc2ccccc2/C(=C/OC)C(=O)OC)cc(C(F)(F)F)n1
InChIInChI=1S/C21H21F3N2O5/c1-5-13(2)31-20-25-17(21(22,23)24)10-18(26-20)30-11-14-8-6-7-9-15(14)16(12-28-3)19(27)29-4/h5-10,12-13H,1,11H2,2-4H3/b16-12-
InChIKeyDDOXXMQMWGKFLQ-VBKFSLOCSA-N
XLogP4.19
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 143783706) is methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is C=CC(C)Oc1nc(OCc2ccccc2/C(=C/OC)C(=O)OC)cc(C(F)(F)F)n1.
What is the InChIKey of methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is DDOXXMQMWGKFLQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-5-13(2)31-20-25-17(21(22,23)24)10-18(26-20)30-11-14-8-6-7-9-15(14)16(12-28-3)19(27)29-4/h5-10,12-13H,1,11H2,2-4H3/b16-12-.
What are the key properties of methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 438.40 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 143783706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).