1-phenylpropyl 4-pentoxybenzoate

C21H26O3 — CID 54114898

IUPAC1-phenylpropyl 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OC(CC)c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-3-5-9-16-23-19-14-12-18(13-15-19)21(22)24-20(4-2)17-10-7-6-8-11-17/h6-8,10-15,20H,3-5,9,16H2,1-2H3
InChIKeyNJQXEVQRZCIEMU-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.56
Rot. Bonds9

About 1-phenylpropyl 4-pentoxybenzoate

1-phenylpropyl 4-pentoxybenzoate (PubChem CID 54114898) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-phenylpropyl 4-pentoxybenzoate.

Molecular Properties

Compound Name1-phenylpropyl 4-pentoxybenzoate
PubChem CID54114898
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name1-phenylpropyl 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OC(CC)c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-3-5-9-16-23-19-14-12-18(13-15-19)21(22)24-20(4-2)17-10-7-6-8-11-17/h6-8,10-15,20H,3-5,9,16H2,1-2H3
InChIKeyNJQXEVQRZCIEMU-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
1-(4-cyanophenyl)propyl 4-pentoxybenzoate
CID 54375399
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
butan-2-yl 4-pentoxybenzoate
CID 82186273
butan-2-yl 4-hexoxybenzoate
CID 82186259
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
1-phenylhexyl benzoate
CID 57263824
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 4-pentoxybenzoate?
The IUPAC name of 1-phenylpropyl 4-pentoxybenzoate (CID 54114898) is 1-phenylpropyl 4-pentoxybenzoate.
What is the SMILES notation for 1-phenylpropyl 4-pentoxybenzoate?
The canonical SMILES for 1-phenylpropyl 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OC(CC)c2ccccc2)cc1.
What is the InChIKey of 1-phenylpropyl 4-pentoxybenzoate?
The InChIKey is NJQXEVQRZCIEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-5-9-16-23-19-14-12-18(13-15-19)21(22)24-20(4-2)17-10-7-6-8-11-17/h6-8,10-15,20H,3-5,9,16H2,1-2H3.
What are the key properties of 1-phenylpropyl 4-pentoxybenzoate?
1-phenylpropyl 4-pentoxybenzoate has a molecular weight of 326.44 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 4-pentoxybenzoate is sourced from PubChem (CID 54114898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).