ethyl 4-(4-carbamoylphenyl)but-3-enoate

C13H15NO3 — CID 170796237

IUPACethyl 4-(4-carbamoylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15NO3/c1-2-17-12(15)5-3-4-10-6-8-11(9-7-10)13(14)16/h3-4,6-9H,2,5H2,1H3,(H2,14,16)
InChIKeyCDTQTBXSNHLWOT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.75
Rot. Bonds5

About ethyl 4-(4-carbamoylphenyl)but-3-enoate

ethyl 4-(4-carbamoylphenyl)but-3-enoate (PubChem CID 170796237) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 4-(4-carbamoylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-carbamoylphenyl)but-3-enoate
PubChem CID170796237
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 4-(4-carbamoylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H15NO3/c1-2-17-12(15)5-3-4-10-6-8-11(9-7-10)13(14)16/h3-4,6-9H,2,5H2,1H3,(H2,14,16)
InChIKeyCDTQTBXSNHLWOT-UHFFFAOYSA-N
XLogP1.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 69274
Terephthalamide
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m-Toluamide
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N-hydroxy-4-methylbenzamide
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p-(tert-Butyl)benzamide
CID 92014
4-Ethenylbenzamide
CID 285483
N-Hydroxy-4-isobutyl-benzamide
CID 20771934
3-fluoro-N-hydroxy-4-methylbenzamide
CID 24705374
N-Methoxybenzamide
CID 12355457
4-(Aminomethyl)benzamide
CID 2512818
4-Ethylbenzamide
CID 7020622
4-Acetylbenzamide
CID 11159497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-carbamoylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-carbamoylphenyl)but-3-enoate (CID 170796237) is ethyl 4-(4-carbamoylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-carbamoylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-carbamoylphenyl)but-3-enoate is CCOC(=O)CC=Cc1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 4-(4-carbamoylphenyl)but-3-enoate?
The InChIKey is CDTQTBXSNHLWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-12(15)5-3-4-10-6-8-11(9-7-10)13(14)16/h3-4,6-9H,2,5H2,1H3,(H2,14,16).
What are the key properties of ethyl 4-(4-carbamoylphenyl)but-3-enoate?
ethyl 4-(4-carbamoylphenyl)but-3-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-carbamoylphenyl)but-3-enoate is sourced from PubChem (CID 170796237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).