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

C17H16O4 — CID 77013821

IUPAC3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
SMILESCCOc1ccc(Oc2cccc(C=CC(=O)O)c2)cc1
InChIInChI=1S/C17H16O4/c1-2-20-14-7-9-15(10-8-14)21-16-5-3-4-13(12-16)6-11-17(18)19/h3-12H,2H2,1H3,(H,18,19)
InChIKeyLEFNWTUOZQIIRW-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.98
Rot. Bonds6

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

3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid (PubChem CID 77013821) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
PubChem CID77013821
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
SMILESCCOc1ccc(Oc2cccc(C=CC(=O)O)c2)cc1
InChIInChI=1S/C17H16O4/c1-2-20-14-7-9-15(10-8-14)21-16-5-3-4-13(12-16)6-11-17(18)19/h3-12H,2H2,1H3,(H,18,19)
InChIKeyLEFNWTUOZQIIRW-UHFFFAOYSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 141162132
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid (CID 77013821) is 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid is CCOc1ccc(Oc2cccc(C=CC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is LEFNWTUOZQIIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-20-14-7-9-15(10-8-14)21-16-5-3-4-13(12-16)6-11-17(18)19/h3-12H,2H2,1H3,(H,18,19).
What are the key properties of 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid?
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77013821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).