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

C21H24O3 — CID 122646132

IUPAC[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C1CC1
InChIInChI=1S/C21H24O3/c1-4-21(22)24-19-8-6-5-7-17(19)13-23-20-12-15(3)14(2)11-18(20)16-9-10-16/h5-8,11-12,16H,4,9-10,13H2,1-3H3
InChIKeyXQAKIXAVHMCPIG-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.08
Rot. Bonds6

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

[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate (PubChem CID 122646132) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate
PubChem CID122646132
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C1CC1
InChIInChI=1S/C21H24O3/c1-4-21(22)24-19-8-6-5-7-17(19)13-23-20-12-15(3)14(2)11-18(20)16-9-10-16/h5-8,11-12,16H,4,9-10,13H2,1-3H3
InChIKeyXQAKIXAVHMCPIG-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.08
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-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645757
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate
CID 122646070
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[3-bromo-2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 160511160
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645858
[3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 160505119
[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122646282
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate (CID 122646132) is [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1ccccc1COc1cc(C)c(C)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate?
The InChIKey is XQAKIXAVHMCPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-4-21(22)24-19-8-6-5-7-17(19)13-23-20-12-15(3)14(2)11-18(20)16-9-10-16/h5-8,11-12,16H,4,9-10,13H2,1-3H3.
What are the key properties of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate?
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate has a molecular weight of 324.42 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122646132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).