propyl 3-(4-butoxybenzoyl)oxybenzoate

C21H24O5 — CID 17169670

IUPACpropyl 3-(4-butoxybenzoyl)oxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCC)c2)cc1
InChIInChI=1S/C21H24O5/c1-3-5-14-24-18-11-9-16(10-12-18)21(23)26-19-8-6-7-17(15-19)20(22)25-13-4-2/h6-12,15H,3-5,13-14H2,1-2H3
InChIKeyHBEBRDWOZXJEFQ-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.65
Rot. Bonds9

About propyl 3-(4-butoxybenzoyl)oxybenzoate

propyl 3-(4-butoxybenzoyl)oxybenzoate (PubChem CID 17169670) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is propyl 3-(4-butoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Namepropyl 3-(4-butoxybenzoyl)oxybenzoate
PubChem CID17169670
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namepropyl 3-(4-butoxybenzoyl)oxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCC)c2)cc1
InChIInChI=1S/C21H24O5/c1-3-5-14-24-18-11-9-16(10-12-18)21(23)26-19-8-6-7-17(15-19)20(22)25-13-4-2/h6-12,15H,3-5,13-14H2,1-2H3
InChIKeyHBEBRDWOZXJEFQ-UHFFFAOYSA-N
XLogP4.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.65
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

propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
propyl 4-butoxybenzoate
CID 43389566
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-butoxybenzoyl)oxybenzoate?
The IUPAC name of propyl 3-(4-butoxybenzoyl)oxybenzoate (CID 17169670) is propyl 3-(4-butoxybenzoyl)oxybenzoate.
What is the SMILES notation for propyl 3-(4-butoxybenzoyl)oxybenzoate?
The canonical SMILES for propyl 3-(4-butoxybenzoyl)oxybenzoate is CCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCC)c2)cc1.
What is the InChIKey of propyl 3-(4-butoxybenzoyl)oxybenzoate?
The InChIKey is HBEBRDWOZXJEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-5-14-24-18-11-9-16(10-12-18)21(23)26-19-8-6-7-17(15-19)20(22)25-13-4-2/h6-12,15H,3-5,13-14H2,1-2H3.
What are the key properties of propyl 3-(4-butoxybenzoyl)oxybenzoate?
propyl 3-(4-butoxybenzoyl)oxybenzoate has a molecular weight of 356.42 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-butoxybenzoyl)oxybenzoate is sourced from PubChem (CID 17169670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).