3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid

C17H16O3 — CID 4715298

IUPAC3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C17H16O3/c18-17(19)11-8-15-6-9-16(10-7-15)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,18,19)
InChIKeyRRJURNWBQNDZOJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.41
Rot. Bonds6

About 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid

3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid (PubChem CID 4715298) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
PubChem CID4715298
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C17H16O3/c18-17(19)11-8-15-6-9-16(10-7-15)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,18,19)
InChIKeyRRJURNWBQNDZOJ-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.41
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

1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 70495721
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid (CID 4715298) is 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is RRJURNWBQNDZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c18-17(19)11-8-15-6-9-16(10-7-15)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,18,19).
What are the key properties of 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid?
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 4715298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).