2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid

C20H20O4 — CID 139651429

IUPAC2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
SMILESC=CCOc1ccc(C=C(Oc2ccc(CC)cc2)C(=O)O)cc1
InChIInChI=1S/C20H20O4/c1-3-13-23-17-9-7-16(8-10-17)14-19(20(21)22)24-18-11-5-15(4-2)6-12-18/h3,5-12,14H,1,4,13H2,2H3,(H,21,22)
InChIKeyGIBHVGNMNOIBME-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.32
Rot. Bonds8

About 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid

2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid (PubChem CID 139651429) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
PubChem CID139651429
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
SMILESC=CCOc1ccc(C=C(Oc2ccc(CC)cc2)C(=O)O)cc1
InChIInChI=1S/C20H20O4/c1-3-13-23-17-9-7-16(8-10-17)14-19(20(21)22)24-18-11-5-15(4-2)6-12-18/h3,5-12,14H,1,4,13H2,2H3,(H,21,22)
InChIKeyGIBHVGNMNOIBME-UHFFFAOYSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651340
2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
CID 139651348
2-ethoxy-3-(4-ethylphenyl)prop-2-enoic acid
CID 139651424
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
prop-2-enyl (E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 131745000
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
N'-[2-(4-ethylphenoxy)propanoyl]-4-prop-2-enoxybenzohydrazide
CID 4953506
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
3-(4-ethylphenyl)-2-fluoroprop-2-enoic acid
CID 79726802

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid (CID 139651429) is 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid is C=CCOc1ccc(C=C(Oc2ccc(CC)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
The InChIKey is GIBHVGNMNOIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-13-23-17-9-7-16(8-10-17)14-19(20(21)22)24-18-11-5-15(4-2)6-12-18/h3,5-12,14H,1,4,13H2,2H3,(H,21,22).
What are the key properties of 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid?
2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139651429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).