ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate

C21H23NO3 — CID 27901978

IUPACethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-4-25-20(23)14-7-16-5-12-19(13-6-16)22-21(24)18-10-8-17(9-11-18)15(2)3/h5-15H,4H2,1-3H3,(H,22,24)/b14-7+
InChIKeyWWBZWNJKZRAGLN-VGOFMYFVSA-N
MW337.42 g/mol
LogP4.64
Rot. Bonds6

About ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate (PubChem CID 27901978) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
PubChem CID27901978
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-4-25-20(23)14-7-16-5-12-19(13-6-16)22-21(24)18-10-8-17(9-11-18)15(2)3/h5-15H,4H2,1-3H3,(H,22,24)/b14-7+
InChIKeyWWBZWNJKZRAGLN-VGOFMYFVSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]prop-2-enoate
CID 27902221
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181742
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
CID 35893668
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
CID 25352936
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate (CID 27901978) is ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate?
The InChIKey is WWBZWNJKZRAGLN-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-25-20(23)14-7-16-5-12-19(13-6-16)22-21(24)18-10-8-17(9-11-18)15(2)3/h5-15H,4H2,1-3H3,(H,22,24)/b14-7+.
What are the key properties of ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27901978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).