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

C21H24O4 — CID 122645867

IUPAC[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CO)c1COc1ccc(C)cc1C1CC1
InChIInChI=1S/C21H24O4/c1-3-21(23)25-20-6-4-5-16(12-22)18(20)13-24-19-10-7-14(2)11-17(19)15-8-9-15/h4-7,10-11,15,22H,3,8-9,12-13H2,1-2H3
InChIKeyBHCCZICAHFOSJR-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.26
Rot. Bonds7

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

[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate (PubChem CID 122645867) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
PubChem CID122645867
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CO)c1COc1ccc(C)cc1C1CC1
InChIInChI=1S/C21H24O4/c1-3-21(23)25-20-6-4-5-16(12-22)18(20)13-24-19-10-7-14(2)11-17(19)15-8-9-15/h4-7,10-11,15,22H,3,8-9,12-13H2,1-2H3
InChIKeyBHCCZICAHFOSJR-UHFFFAOYSA-N
XLogP4.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate?
The IUPAC name of [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate (CID 122645867) is [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate.
What is the SMILES notation for [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate?
The canonical SMILES for [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate is CCC(=O)Oc1cccc(CO)c1COc1ccc(C)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate?
The InChIKey is BHCCZICAHFOSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-21(23)25-20-6-4-5-16(12-22)18(20)13-24-19-10-7-14(2)11-17(19)15-8-9-15/h4-7,10-11,15,22H,3,8-9,12-13H2,1-2H3.
What are the key properties of [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate?
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate has a molecular weight of 340.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate is sourced from PubChem (CID 122645867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).