(4-butoxyphenyl) 4-formyloxybenzoate

C18H18O5 — CID 101317505

IUPAC(4-butoxyphenyl) 4-formyloxybenzoate
SMILESCCCCOc1ccc(OC(=O)c2ccc(OC=O)cc2)cc1
InChIInChI=1S/C18H18O5/c1-2-3-12-21-15-8-10-17(11-9-15)23-18(20)14-4-6-16(7-5-14)22-13-19/h4-11,13H,2-3,12H2,1H3
InChIKeyCEIHLGHTVKTPRK-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.62
Rot. Bonds8

About (4-butoxyphenyl) 4-formyloxybenzoate

(4-butoxyphenyl) 4-formyloxybenzoate (PubChem CID 101317505) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-formyloxybenzoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-formyloxybenzoate
PubChem CID101317505
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(4-butoxyphenyl) 4-formyloxybenzoate
SMILESCCCCOc1ccc(OC(=O)c2ccc(OC=O)cc2)cc1
InChIInChI=1S/C18H18O5/c1-2-3-12-21-15-8-10-17(11-9-15)23-18(20)14-4-6-16(7-5-14)22-13-19/h4-11,13H,2-3,12H2,1H3
InChIKeyCEIHLGHTVKTPRK-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-formyloxybenzoate?
The IUPAC name of (4-butoxyphenyl) 4-formyloxybenzoate (CID 101317505) is (4-butoxyphenyl) 4-formyloxybenzoate.
What is the SMILES notation for (4-butoxyphenyl) 4-formyloxybenzoate?
The canonical SMILES for (4-butoxyphenyl) 4-formyloxybenzoate is CCCCOc1ccc(OC(=O)c2ccc(OC=O)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) 4-formyloxybenzoate?
The InChIKey is CEIHLGHTVKTPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-3-12-21-15-8-10-17(11-9-15)23-18(20)14-4-6-16(7-5-14)22-13-19/h4-11,13H,2-3,12H2,1H3.
What are the key properties of (4-butoxyphenyl) 4-formyloxybenzoate?
(4-butoxyphenyl) 4-formyloxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 4-formyloxybenzoate is sourced from PubChem (CID 101317505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).