2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid

C18H18O3 — CID 77100511

IUPAC2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C18H18O3/c1-2-14(18(19)20)12-13-21-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,2,13H2,1H3,(H,19,20)
InChIKeyWDFNEJULHGFOBO-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.15
Rot. Bonds6

About 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid

2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid (PubChem CID 77100511) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid
PubChem CID77100511
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C18H18O3/c1-2-14(18(19)20)12-13-21-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,2,13H2,1H3,(H,19,20)
InChIKeyWDFNEJULHGFOBO-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
CID 77100481
1-[(E)-pent-2-enoxy]-2-phenylbenzene
CID 23726702
4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
CID 79415643
N-methyl-3-(2-phenylphenoxy)propan-1-amine;oxalic acid
CID 2949209
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660
2-(2-phenylphenoxy)-N-propylacetamide
CID 112788813
oxalic acid;N-[2-(2-phenylphenoxy)ethyl]butan-1-amine
CID 2923477
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441
3-ethylsulfanyl-N'-[2-(2-phenylphenoxy)acetyl]propanehydrazide
CID 55786556
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
N-[(2S)-3-methylbutan-2-yl]-2-(2-phenylphenoxy)acetamide
CID 8923326

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid (CID 77100511) is 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid is CCC(=CCOc1ccccc1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid?
The InChIKey is WDFNEJULHGFOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-14(18(19)20)12-13-21-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,2,13H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid?
2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-phenylphenoxy)but-2-enoic acid is sourced from PubChem (CID 77100511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).