ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate

C23H27NO5 — CID 166436997

IUPACethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1c(C)cc(C)cc1C)=C(\O)c1cc(OC)ccc1OC
InChIInChI=1S/C23H27NO5/c1-7-29-23(26)19(13-24-21-15(3)10-14(2)11-16(21)4)22(25)18-12-17(27-5)8-9-20(18)28-6/h8-13,25H,7H2,1-6H3/b22-19-,24-13+
InChIKeyFHSAOQXUSMLHAR-YYYHUXCNSA-N
MW397.47 g/mol
LogP4.86
Rot. Bonds7

About ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate

ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate (PubChem CID 166436997) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate
PubChem CID166436997
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Nameethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1c(C)cc(C)cc1C)=C(\O)c1cc(OC)ccc1OC
InChIInChI=1S/C23H27NO5/c1-7-29-23(26)19(13-24-21-15(3)10-14(2)11-16(21)4)22(25)18-12-17(27-5)8-9-20(18)28-6/h8-13,25H,7H2,1-6H3/b22-19-,24-13+
InChIKeyFHSAOQXUSMLHAR-YYYHUXCNSA-N
XLogP4.86
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.86
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'}

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Related Compounds

ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
CID 171853934
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one
CID 115480661
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
CID 137211307
ethyl 2-(2,4-dimethoxyphenyl)iminoacetate
CID 101411260
ethyl (E)-3-(2,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 10955965
methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
CID 166436991

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate (CID 166436997) is ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1c(C)cc(C)cc1C)=C(\O)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate?
The InChIKey is FHSAOQXUSMLHAR-YYYHUXCNSA-N. The full InChI is InChI=1S/C23H27NO5/c1-7-29-23(26)19(13-24-21-15(3)10-14(2)11-16(21)4)22(25)18-12-17(27-5)8-9-20(18)28-6/h8-13,25H,7H2,1-6H3/b22-19-,24-13+.
What are the key properties of ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate?
ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate is sourced from PubChem (CID 166436997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).