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

C19H20O4 — CID 20993275

IUPAC3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCc1ccc(OCCOc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C19H20O4/c1-2-15-3-8-17(9-4-15)22-13-14-23-18-10-5-16(6-11-18)7-12-19(20)21/h3-12H,2,13-14H2,1H3,(H,20,21)
InChIKeyLMRMVWOCELZRSK-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.80
Rot. Bonds8

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

3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20993275) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20993275
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCc1ccc(OCCOc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C19H20O4/c1-2-15-3-8-17(9-4-15)22-13-14-23-18-10-5-16(6-11-18)7-12-19(20)21/h3-12H,2,13-14H2,1H3,(H,20,21)
InChIKeyLMRMVWOCELZRSK-UHFFFAOYSA-N
XLogP3.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20993275) is 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is CCc1ccc(OCCOc2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is LMRMVWOCELZRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-15-3-8-17(9-4-15)22-13-14-23-18-10-5-16(6-11-18)7-12-19(20)21/h3-12H,2,13-14H2,1H3,(H,20,21).
What are the key properties of 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20993275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).