[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C23H23NO4 — CID 42978023

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)/C=C/c2ccc(OCC#N)cc2)cc1C
InChIInChI=1S/C23H23NO4/c1-15-13-17(3)21(14-16(15)2)23(26)18(4)28-22(25)10-7-19-5-8-20(9-6-19)27-12-11-24/h5-10,13-14,18H,12H2,1-4H3/b10-7+
InChIKeyZJRBOQPPOOIJDH-JXMROGBWSA-N
MW377.44 g/mol
LogP4.34
Rot. Bonds7

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 42978023) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID42978023
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)/C=C/c2ccc(OCC#N)cc2)cc1C
InChIInChI=1S/C23H23NO4/c1-15-13-17(3)21(14-16(15)2)23(26)18(4)28-22(25)10-7-19-5-8-20(9-6-19)27-12-11-24/h5-10,13-14,18H,12H2,1-4H3/b10-7+
InChIKeyZJRBOQPPOOIJDH-JXMROGBWSA-N
XLogP4.34
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2589897
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861185
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 46623255
[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42979297
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42984179
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46619943
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7669013
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 42978023) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is Cc1cc(C)c(C(=O)C(C)OC(=O)/C=C/c2ccc(OCC#N)cc2)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is ZJRBOQPPOOIJDH-JXMROGBWSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15-13-17(3)21(14-16(15)2)23(26)18(4)28-22(25)10-7-19-5-8-20(9-6-19)27-12-11-24/h5-10,13-14,18H,12H2,1-4H3/b10-7+.
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 42978023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).