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

C20H24O4 — CID 122626526

IUPAC[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1cccc(OC)c1COc1ccc(CC)cc1C
InChIInChI=1S/C20H24O4/c1-5-15-10-11-17(14(3)12-15)23-13-16-18(22-4)8-7-9-19(16)24-20(21)6-2/h7-12H,5-6,13H2,1-4H3
InChIKeyDZVGPHAPUWHESL-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.46
Rot. Bonds7

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

[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate (PubChem CID 122626526) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
PubChem CID122626526
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
SMILESCCC(=O)Oc1cccc(OC)c1COc1ccc(CC)cc1C
InChIInChI=1S/C20H24O4/c1-5-15-10-11-17(14(3)12-15)23-13-16-18(22-4)8-7-9-19(16)24-20(21)6-2/h7-12H,5-6,13H2,1-4H3
InChIKeyDZVGPHAPUWHESL-UHFFFAOYSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
methyl [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]sulfanylformate
CID 122650086
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate
CID 122626724
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013
[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 144860986

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate?
The IUPAC name of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate (CID 122626526) is [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate.
What is the SMILES notation for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate?
The canonical SMILES for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate is CCC(=O)Oc1cccc(OC)c1COc1ccc(CC)cc1C.
What is the InChIKey of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate?
The InChIKey is DZVGPHAPUWHESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-5-15-10-11-17(14(3)12-15)23-13-16-18(22-4)8-7-9-19(16)24-20(21)6-2/h7-12H,5-6,13H2,1-4H3.
What are the key properties of [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate?
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate has a molecular weight of 328.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate is sourced from PubChem (CID 122626526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).