[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C21H26O3 — CID 56924662

IUPAC[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)Oc2ccc(CCO)cc2)cc1
InChIInChI=1S/C21H26O3/c1-15(2)14-18-4-8-19(9-5-18)16(3)21(23)24-20-10-6-17(7-11-20)12-13-22/h4-11,15-16,22H,12-14H2,1-3H3
InChIKeyYNCFJJJQCGMSHY-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.13
Rot. Bonds7

About [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 56924662) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID56924662
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)Oc2ccc(CCO)cc2)cc1
InChIInChI=1S/C21H26O3/c1-15(2)14-18-4-8-19(9-5-18)16(3)21(23)24-20-10-6-17(7-11-20)12-13-22/h4-11,15-16,22H,12-14H2,1-3H3
InChIKeyYNCFJJJQCGMSHY-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 7690
Anisyl phenylacetate
CID 7599
LT175
CID 11483970
Amg-837
CID 46854655
p-Tolyl laurate
CID 61434

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 56924662) is [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)Oc2ccc(CCO)cc2)cc1.
What is the InChIKey of [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is YNCFJJJQCGMSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-15(2)14-18-4-8-19(9-5-18)16(3)21(23)24-20-10-6-17(7-11-20)12-13-22/h4-11,15-16,22H,12-14H2,1-3H3.
What are the key properties of [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 326.44 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 56924662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).