ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate

C21H23NO3 — CID 766243

IUPACethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-4-25-21(24)18-10-12-19(13-11-18)22-20(23)14-7-16-5-8-17(9-6-16)15(2)3/h5-15H,4H2,1-3H3,(H,22,23)
InChIKeyBUOTWVGLVKEEAR-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.64
Rot. Bonds6

About ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate

ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate (PubChem CID 766243) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
PubChem CID766243
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-4-25-21(24)18-10-12-19(13-11-18)22-20(23)14-7-16-5-8-17(9-6-16)15(2)3/h5-15H,4H2,1-3H3,(H,22,23)
InChIKeyBUOTWVGLVKEEAR-UHFFFAOYSA-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 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409
2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 19172042
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate (CID 766243) is ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C=Cc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate?
The InChIKey is BUOTWVGLVKEEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-4-25-21(24)18-10-12-19(13-11-18)22-20(23)14-7-16-5-8-17(9-6-16)15(2)3/h5-15H,4H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate?
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate 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 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 766243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).