methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate

C21H23NO5 — CID 59532503

IUPACmethyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(NCC2CO2)cc1
InChIInChI=1S/C21H23NO5/c1-24-14-20(21(23)25-2)19-6-4-3-5-15(19)12-26-17-9-7-16(8-10-17)22-11-18-13-27-18/h3-10,14,18,22H,11-13H2,1-2H3/b20-14+
InChIKeyBZGQNPUBSJDVLQ-XSFVSMFZSA-N
MW369.42 g/mol
LogP3.24
Rot. Bonds9

About methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate (PubChem CID 59532503) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate
PubChem CID59532503
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(NCC2CO2)cc1
InChIInChI=1S/C21H23NO5/c1-24-14-20(21(23)25-2)19-6-4-3-5-15(19)12-26-17-9-7-16(8-10-17)22-11-18-13-27-18/h3-10,14,18,22H,11-13H2,1-2H3/b20-14+
InChIKeyBZGQNPUBSJDVLQ-XSFVSMFZSA-N
XLogP3.24
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 143156878
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 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl (E)-3-methoxy-2-[2-[(9-oxofluoren-2-yl)oxymethyl]phenyl]prop-2-enoate
CID 71473031
methyl (E)-3-methoxy-2-[2-[[3-(prop-2-enylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532538
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 59532539
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate (CID 59532503) is methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(NCC2CO2)cc1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate?
The InChIKey is BZGQNPUBSJDVLQ-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H23NO5/c1-24-14-20(21(23)25-2)19-6-4-3-5-15(19)12-26-17-9-7-16(8-10-17)22-11-18-13-27-18/h3-10,14,18,22H,11-13H2,1-2H3/b20-14+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate has a molecular weight of 369.42 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 59532503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).