methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C23H27NO5 — CID 88531480

IUPACmethyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCC/C(=N\O)c1cc(C)c(OCc2ccccc2/C(=C/OC)C(=O)OC)cc1C
InChIInChI=1S/C23H27NO5/c1-6-21(24-26)19-11-16(3)22(12-15(19)2)29-13-17-9-7-8-10-18(17)20(14-27-4)23(25)28-5/h7-12,14,26H,6,13H2,1-5H3/b20-14-,24-21+
InChIKeyGSOVJABWWOCWMO-VTQDBRSKSA-N
MW397.47 g/mol
LogP4.63
Rot. Bonds8

About methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 88531480) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID88531480
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCC/C(=N\O)c1cc(C)c(OCc2ccccc2/C(=C/OC)C(=O)OC)cc1C
InChIInChI=1S/C23H27NO5/c1-6-21(24-26)19-11-16(3)22(12-15(19)2)29-13-17-9-7-8-10-18(17)20(14-27-4)23(25)28-5/h7-12,14,26H,6,13H2,1-5H3/b20-14-,24-21+
InChIKeyGSOVJABWWOCWMO-VTQDBRSKSA-N
XLogP4.63
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[2,5-dimethyl-4-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954973
methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531399
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 (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-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl (E)-3-methoxy-2-[2-[[2-methoxy-5-[(E)-C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531340
methyl 3-methoxy-2-[2-[[2-methoxy-5-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 123372954
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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 88531480) is methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CC/C(=N\O)c1cc(C)c(OCc2ccccc2/C(=C/OC)C(=O)OC)cc1C.
What is the InChIKey of methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is GSOVJABWWOCWMO-VTQDBRSKSA-N. The full InChI is InChI=1S/C23H27NO5/c1-6-21(24-26)19-11-16(3)22(12-15(19)2)29-13-17-9-7-8-10-18(17)20(14-27-4)23(25)28-5/h7-12,14,26H,6,13H2,1-5H3/b20-14-,24-21+.
What are the key properties of methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 88531480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).