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

C21H24O3 — CID 139651348

IUPAC2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
SMILESCCc1ccc(OC(=Cc2ccc(CC(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H24O3/c1-4-16-9-11-19(12-10-16)24-20(21(22)23)14-18-7-5-17(6-8-18)13-15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,22,23)
InChIKeyDFJKRHIMMFABPR-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.95
Rot. Bonds7

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

2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid (PubChem CID 139651348) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
PubChem CID139651348
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
SMILESCCc1ccc(OC(=Cc2ccc(CC(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H24O3/c1-4-16-9-11-19(12-10-16)24-20(21(22)23)14-18-7-5-17(6-8-18)13-15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,22,23)
InChIKeyDFJKRHIMMFABPR-UHFFFAOYSA-N
XLogP4.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651429
2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
CID 139651292
2-ethoxy-3-(4-ethylphenyl)prop-2-enoic acid
CID 139651424
[4-(2-methylpropyl)phenyl] 2-oxopropanoate
CID 67882430
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
[4-[4-(2-methylbutyl)phenyl]phenyl] (E)-3-(4-ethylphenyl)prop-2-enoate
CID 145377014
3-(4-ethylphenyl)-2-fluoroprop-2-enoic acid
CID 79726802
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572
(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
[4-(2-methylpropyl)phenyl] pyrimidine-5-carboxylate
CID 135308129
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
CID 139651173

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid (CID 139651348) is 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid is CCc1ccc(OC(=Cc2ccc(CC(C)C)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid?
The InChIKey is DFJKRHIMMFABPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-4-16-9-11-19(12-10-16)24-20(21(22)23)14-18-7-5-17(6-8-18)13-15(2)3/h5-12,14-15H,4,13H2,1-3H3,(H,22,23).
What are the key properties of 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid?
2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid has a molecular weight of 324.42 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 139651348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).