[2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C23H25NO4 — CID 7554943

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H25NO4/c1-16(25)24-20(14-17-8-6-5-7-9-17)22(27)28-15-21(26)18-10-12-19(13-11-18)23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25)/b20-14-
InChIKeyMEXGIWOWWABWOL-ZHZULCJRSA-N
MW379.46 g/mol
LogP3.89
Rot. Bonds6

About [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7554943) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7554943
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H25NO4/c1-16(25)24-20(14-17-8-6-5-7-9-17)22(27)28-15-21(26)18-10-12-19(13-11-18)23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25)/b20-14-
InChIKeyMEXGIWOWWABWOL-ZHZULCJRSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7554943) is [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is MEXGIWOWWABWOL-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16(25)24-20(14-17-8-6-5-7-9-17)22(27)28-15-21(26)18-10-12-19(13-11-18)23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25)/b20-14-.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 379.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7554943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).