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

C18H18O5 — CID 20987008

IUPAC3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1cccc(OCCOc2ccc(C=CC(=O)O)cc2)c1
InChIInChI=1S/C18H18O5/c1-21-16-3-2-4-17(13-16)23-12-11-22-15-8-5-14(6-9-15)7-10-18(19)20/h2-10,13H,11-12H2,1H3,(H,19,20)
InChIKeyWLWTXDDTVLHKOH-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.25
Rot. Bonds8

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

3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20987008) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20987008
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1cccc(OCCOc2ccc(C=CC(=O)O)cc2)c1
InChIInChI=1S/C18H18O5/c1-21-16-3-2-4-17(13-16)23-12-11-22-15-8-5-14(6-9-15)7-10-18(19)20/h2-10,13H,11-12H2,1H3,(H,19,20)
InChIKeyWLWTXDDTVLHKOH-UHFFFAOYSA-N
XLogP3.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
N-(3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791655

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20987008) is 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid is COc1cccc(OCCOc2ccc(C=CC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is WLWTXDDTVLHKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-16-3-2-4-17(13-16)23-12-11-22-15-8-5-14(6-9-15)7-10-18(19)20/h2-10,13H,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20987008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).