[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate

C28H40O5 — CID 19880053

IUPAC[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC(C)OCCCCC)cc2)cc1
InChIInChI=1S/C28H40O5/c1-4-6-8-10-21-31-25-13-11-24(12-14-25)28(29)33-27-17-15-26(16-18-27)32-22-19-23(3)30-20-9-7-5-2/h11-18,23H,4-10,19-22H2,1-3H3
InChIKeyZOAMFTHZRRUQJX-UHFFFAOYSA-N
MW456.62 g/mol
LogP7.23
Rot. Bonds17

About [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate

[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate (PubChem CID 19880053) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
PubChem CID19880053
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC(C)OCCCCC)cc2)cc1
InChIInChI=1S/C28H40O5/c1-4-6-8-10-21-31-25-13-11-24(12-14-25)28(29)33-27-17-15-26(16-18-27)32-22-19-23(3)30-20-9-7-5-2/h11-18,23H,4-10,19-22H2,1-3H3
InChIKeyZOAMFTHZRRUQJX-UHFFFAOYSA-N
XLogP7.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-ethoxybutoxy)phenyl] 4-undecoxybenzoate
CID 70415938
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133

Frequently Asked Questions

What is the IUPAC name of [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate (CID 19880053) is [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(OCCC(C)OCCCCC)cc2)cc1.
What is the InChIKey of [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate?
The InChIKey is ZOAMFTHZRRUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-4-6-8-10-21-31-25-13-11-24(12-14-25)28(29)33-27-17-15-26(16-18-27)32-22-19-23(3)30-20-9-7-5-2/h11-18,23H,4-10,19-22H2,1-3H3.
What are the key properties of [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate?
[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate has a molecular weight of 456.62 g/mol, XLogP of 7.23, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 19880053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).