[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C23H23NO4 — CID 41217995

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C23H23NO4/c1-23(2,3)19-9-7-18(8-10-19)21(25)16-28-22(26)13-6-17-4-11-20(12-5-17)27-15-14-24/h4-13H,15-16H2,1-3H3/b13-6+
InChIKeyNHPRNXUPTTYLIN-AWNIVKPZSA-N
MW377.44 g/mol
LogP4.33
Rot. Bonds7

About [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 41217995) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID41217995
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C23H23NO4/c1-23(2,3)19-9-7-18(8-10-19)21(25)16-28-22(26)13-6-17-4-11-20(12-5-17)27-15-14-24/h4-13H,15-16H2,1-3H3/b13-6+
InChIKeyNHPRNXUPTTYLIN-AWNIVKPZSA-N
XLogP4.33
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 ≤ 54.33
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

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219123
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42404375
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873941
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218184
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 9485000
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 41217995) is [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is CC(C)(C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is NHPRNXUPTTYLIN-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H23NO4/c1-23(2,3)19-9-7-18(8-10-19)21(25)16-28-22(26)13-6-17-4-11-20(12-5-17)27-15-14-24/h4-13H,15-16H2,1-3H3/b13-6+.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 41217995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).