[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate

C30H34O5 — CID 21133479

IUPAC[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H34O5/c1-3-5-7-21-33-26-15-9-23(10-16-26)29(31)24-11-19-28(20-12-24)35-30(32)25-13-17-27(18-14-25)34-22-8-6-4-2/h9-20H,3-8,21-22H2,1-2H3
InChIKeyUNQWVKBGBXVDAV-UHFFFAOYSA-N
MW474.60 g/mol
LogP7.27
Rot. Bonds14

About [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate

[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate (PubChem CID 21133479) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
PubChem CID21133479
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H34O5/c1-3-5-7-21-33-26-15-9-23(10-16-26)29(31)24-11-19-28(20-12-24)35-30(32)25-13-17-27(18-14-25)34-22-8-6-4-2/h9-20H,3-8,21-22H2,1-2H3
InChIKeyUNQWVKBGBXVDAV-UHFFFAOYSA-N
XLogP7.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.27
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-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
(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-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate?
The IUPAC name of [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate (CID 21133479) is [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate?
The InChIKey is UNQWVKBGBXVDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-3-5-7-21-33-26-15-9-23(10-16-26)29(31)24-11-19-28(20-12-24)35-30(32)25-13-17-27(18-14-25)34-22-8-6-4-2/h9-20H,3-8,21-22H2,1-2H3.
What are the key properties of [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate?
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate has a molecular weight of 474.60 g/mol, XLogP of 7.27, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 21133479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).