ethyl 4-(2-acetamidophenyl)but-3-enoate

C14H17NO3 — CID 170796592

IUPACethyl 4-(2-acetamidophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccccc1NC(C)=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)10-6-8-12-7-4-5-9-13(12)15-11(2)16/h4-9H,3,10H2,1-2H3,(H,15,16)
InChIKeyBULHXOPDONLZOG-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.61
Rot. Bonds5

About ethyl 4-(2-acetamidophenyl)but-3-enoate

ethyl 4-(2-acetamidophenyl)but-3-enoate (PubChem CID 170796592) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 4-(2-acetamidophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-acetamidophenyl)but-3-enoate
PubChem CID170796592
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 4-(2-acetamidophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccccc1NC(C)=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)10-6-8-12-7-4-5-9-13(12)15-11(2)16/h4-9H,3,10H2,1-2H3,(H,15,16)
InChIKeyBULHXOPDONLZOG-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
CID 170501221
N-[2-[(E)-hex-1-enyl]phenyl]acetamide
CID 10998472
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 4-[2-(2-hydroxyethyl)phenyl]but-3-enoate
CID 170796058
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
(2-but-1-enylphenyl)carbamic acid
CID 163942827
ethyl 4-(1-hydroxynaphthalen-2-yl)but-3-enoate
CID 54022973
ethyl 4-(2-fluoro-3-pyridinyl)but-3-enoate
CID 170795596
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
CID 170797160
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetamidophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-acetamidophenyl)but-3-enoate (CID 170796592) is ethyl 4-(2-acetamidophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-acetamidophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-acetamidophenyl)but-3-enoate is CCOC(=O)CC=Cc1ccccc1NC(C)=O.
What is the InChIKey of ethyl 4-(2-acetamidophenyl)but-3-enoate?
The InChIKey is BULHXOPDONLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)10-6-8-12-7-4-5-9-13(12)15-11(2)16/h4-9H,3,10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-(2-acetamidophenyl)but-3-enoate?
ethyl 4-(2-acetamidophenyl)but-3-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetamidophenyl)but-3-enoate is sourced from PubChem (CID 170796592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).