2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid

C14H17NO3 — CID 170488957

IUPAC2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid
SMILESCC(=O)NCCC=Cc1ccccc1CC(=O)O
InChIInChI=1S/C14H17NO3/c1-11(16)15-9-5-4-7-12-6-2-3-8-13(12)10-14(17)18/h2-4,6-8H,5,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyBUYKUBRPJBRZJJ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.85
Rot. Bonds6

About 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid

2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid (PubChem CID 170488957) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid
PubChem CID170488957
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid
SMILESCC(=O)NCCC=Cc1ccccc1CC(=O)O
InChIInChI=1S/C14H17NO3/c1-11(16)15-9-5-4-7-12-6-2-3-8-13(12)10-14(17)18/h2-4,6-8H,5,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyBUYKUBRPJBRZJJ-UHFFFAOYSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(methylsulfonylmethyl)phenyl]but-3-enyl]acetamide
CID 170489195
N-[4-(2-ethenylphenyl)but-3-enyl]acetamide
CID 170488202
N-[4-(2-methoxyphenyl)but-3-enyl]acetamide
CID 170488272
3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
CID 170488958
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
N-[4-(3-amino-2-hydroxyphenyl)but-3-enyl]acetamide
CID 170488443
N-[4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]acetamide
CID 170489382
N-(4-dibenzofuran-4-ylbut-3-enyl)acetamide
CID 170489640
N-[4-[2-(2-hydrazinyl-2-oxoethoxy)phenyl]but-3-enyl]acetamide
CID 170489550
N-[4-(1H-indol-7-yl)but-3-enyl]acetamide
CID 170488819
N-(4-quinolin-8-ylbut-3-enyl)acetamide
CID 170488863
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489174

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid (CID 170488957) is 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid is CC(=O)NCCC=Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid?
The InChIKey is BUYKUBRPJBRZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11(16)15-9-5-4-7-12-6-2-3-8-13(12)10-14(17)18/h2-4,6-8H,5,9-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid?
2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid has a molecular weight of 247.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidobut-1-enyl)phenyl]acetic acid is sourced from PubChem (CID 170488957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).