[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate

C19H22O3 — CID 122645766

IUPAC[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1ccc(C)cc1
InChIInChI=1S/C19H22O3/c1-4-15-7-6-8-18(22-19(20)5-2)17(15)13-21-16-11-9-14(3)10-12-16/h6-12H,4-5,13H2,1-3H3
InChIKeyNYFGUZXMKLNMRA-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.45
Rot. Bonds6

About [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate

[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate (PubChem CID 122645766) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
PubChem CID122645766
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CC)c1COc1ccc(C)cc1
InChIInChI=1S/C19H22O3/c1-4-15-7-6-8-18(22-19(20)5-2)17(15)13-21-16-11-9-14(3)10-12-16/h6-12H,4-5,13H2,1-3H3
InChIKeyNYFGUZXMKLNMRA-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
CID 122650023
[3-ethyl-2-[(4-ethylphenoxy)methyl]phenyl] 3-azidopropanoate
CID 122626645
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649098
[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122646048
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645778
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[3-cyclopropyl-2-[(4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645375

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate (CID 122645766) is [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(CC)c1COc1ccc(C)cc1.
What is the InChIKey of [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate?
The InChIKey is NYFGUZXMKLNMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-15-7-6-8-18(22-19(20)5-2)17(15)13-21-16-11-9-14(3)10-12-16/h6-12H,4-5,13H2,1-3H3.
What are the key properties of [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate?
[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate has a molecular weight of 298.38 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122645766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).