[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate

C23H28O4 — CID 122646138

IUPAC[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
SMILESCCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1C1CC1
InChIInChI=1S/C23H28O4/c1-5-23(24)27-21-9-7-8-20(25-6-2)19(21)14-26-22-13-16(4)15(3)12-18(22)17-10-11-17/h7-9,12-13,17H,5-6,10-11,14H2,1-4H3
InChIKeyGSPJBBZHVWDRNG-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.47
Rot. Bonds8

About [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate

[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate (PubChem CID 122646138) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
PubChem CID122646138
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
SMILESCCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1C1CC1
InChIInChI=1S/C23H28O4/c1-5-23(24)27-21-9-7-8-20(25-6-2)19(21)14-26-22-13-16(4)15(3)12-18(22)17-10-11-17/h7-9,12-13,17H,5-6,10-11,14H2,1-4H3
InChIKeyGSPJBBZHVWDRNG-UHFFFAOYSA-N
XLogP5.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.47
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-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate
CID 122646132
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645858
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[3-ethyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate
CID 159517464
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645757
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649048
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626838

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate?
The IUPAC name of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate (CID 122646138) is [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate.
What is the SMILES notation for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate?
The canonical SMILES for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate is CCOc1cccc(OC(=O)CC)c1COc1cc(C)c(C)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate?
The InChIKey is GSPJBBZHVWDRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-23(24)27-21-9-7-8-20(25-6-2)19(21)14-26-22-13-16(4)15(3)12-18(22)17-10-11-17/h7-9,12-13,17H,5-6,10-11,14H2,1-4H3.
What are the key properties of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate?
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate has a molecular weight of 368.47 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate is sourced from PubChem (CID 122646138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).