methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate

C17H18N2O5 — CID 58773575

IUPACmethyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/O)c1ccccc1COc1cc(C)nc(OC)n1
InChIInChI=1S/C17H18N2O5/c1-11-8-15(19-17(18-11)23-3)24-10-12-6-4-5-7-13(12)14(9-20)16(21)22-2/h4-9,20H,10H2,1-3H3/b14-9+
InChIKeyHVQSTGOEFKMCAQ-NTEUORMPSA-N
MW330.34 g/mol
LogP2.44
Rot. Bonds6

About methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate

methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate (PubChem CID 58773575) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate
PubChem CID58773575
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/O)c1ccccc1COc1cc(C)nc(OC)n1
InChIInChI=1S/C17H18N2O5/c1-11-8-15(19-17(18-11)23-3)24-10-12-6-4-5-7-13(12)14(9-20)16(21)22-2/h4-9,20H,10H2,1-3H3/b14-9+
InChIKeyHVQSTGOEFKMCAQ-NTEUORMPSA-N
XLogP2.44
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
methyl (Z)-2-[2-[[2-but-3-en-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 143783706
methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 59973026
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl 3-methoxy-2-[2-[[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
CID 67559351
methyl 3-hydroxy-2-(2-methyl-3-pyridinyl)prop-2-enoate
CID 67860583
methyl (E)-3-methoxy-2-[2-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258789
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl 3-methoxy-2-[2-[[2-methoxy-5-(phenoxyiminomethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 123214825
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate (CID 58773575) is methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate is COC(=O)/C(=C/O)c1ccccc1COc1cc(C)nc(OC)n1.
What is the InChIKey of methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate?
The InChIKey is HVQSTGOEFKMCAQ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11-8-15(19-17(18-11)23-3)24-10-12-6-4-5-7-13(12)14(9-20)16(21)22-2/h4-9,20H,10H2,1-3H3/b14-9+.
What are the key properties of methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate?
methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate has a molecular weight of 330.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-[2-[(2-methoxy-6-methylpyrimidin-4-yl)oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58773575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).