butyl 4-(4-butoxycarbonylphenoxy)benzoate

C22H26O5 — CID 139890645

IUPACbutyl 4-(4-butoxycarbonylphenoxy)benzoate
SMILESCCCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C22H26O5/c1-3-5-15-25-21(23)17-7-11-19(12-8-17)27-20-13-9-18(10-14-20)22(24)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKeyWYNKDMUSNKNBLY-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.39
Rot. Bonds10

About butyl 4-(4-butoxycarbonylphenoxy)benzoate

butyl 4-(4-butoxycarbonylphenoxy)benzoate (PubChem CID 139890645) has the molecular formula C22H26O5 and a molecular weight of 370.44 g/mol. Its IUPAC name is butyl 4-(4-butoxycarbonylphenoxy)benzoate.

Molecular Properties

Compound Namebutyl 4-(4-butoxycarbonylphenoxy)benzoate
PubChem CID139890645
Molecular FormulaC22H26O5
Molecular Weight370.44 g/mol
Exact Mass370.18
IUPAC Namebutyl 4-(4-butoxycarbonylphenoxy)benzoate
SMILESCCCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C22H26O5/c1-3-5-15-25-21(23)17-7-11-19(12-8-17)27-20-13-9-18(10-14-20)22(24)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKeyWYNKDMUSNKNBLY-UHFFFAOYSA-N
XLogP5.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
CID 68853491
CID 68853491
propyl 4-butoxybenzoate
CID 43389566
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
icosyl 4-methoxybenzoate
CID 71438594
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-butoxycarbonylphenoxy)benzoate?
The IUPAC name of butyl 4-(4-butoxycarbonylphenoxy)benzoate (CID 139890645) is butyl 4-(4-butoxycarbonylphenoxy)benzoate.
What is the SMILES notation for butyl 4-(4-butoxycarbonylphenoxy)benzoate?
The canonical SMILES for butyl 4-(4-butoxycarbonylphenoxy)benzoate is CCCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCCC)cc2)cc1.
What is the InChIKey of butyl 4-(4-butoxycarbonylphenoxy)benzoate?
The InChIKey is WYNKDMUSNKNBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-3-5-15-25-21(23)17-7-11-19(12-8-17)27-20-13-9-18(10-14-20)22(24)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of butyl 4-(4-butoxycarbonylphenoxy)benzoate?
butyl 4-(4-butoxycarbonylphenoxy)benzoate has a molecular weight of 370.44 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-butoxycarbonylphenoxy)benzoate is sourced from PubChem (CID 139890645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).