(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate

C25H26O4 — CID 23012070

IUPAC(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C25H26O4/c1-3-19(2)20-13-15-22(16-14-20)29-25(26)23-11-7-8-12-24(23)28-18-17-27-21-9-5-4-6-10-21/h4-16,19H,3,17-18H2,1-2H3
InChIKeyFJUDCSSWULPFIN-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.88
Rot. Bonds9

About (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate

(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate (PubChem CID 23012070) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
PubChem CID23012070
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C25H26O4/c1-3-19(2)20-13-15-22(16-14-20)29-25(26)23-11-7-8-12-24(23)28-18-17-27-21-9-5-4-6-10-21/h4-16,19H,3,17-18H2,1-2H3
InChIKeyFJUDCSSWULPFIN-UHFFFAOYSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
(4-acetamidophenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012077
2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
CID 2231461
2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
CID 88855082
(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 17187830
[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3572601
phenyl 2-(1-hydroxypropoxy)benzoate
CID 70565841
(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate
CID 54118094
(4-acetylphenyl) 2-propoxybenzoate
CID 23011739
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-phenoxyethoxy)benzoate
CID 2595758
phenyl 2-butanoyloxybenzoate
CID 174960462

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate (CID 23012070) is (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate is CCC(C)c1ccc(OC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate?
The InChIKey is FJUDCSSWULPFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-3-19(2)20-13-15-22(16-14-20)29-25(26)23-11-7-8-12-24(23)28-18-17-27-21-9-5-4-6-10-21/h4-16,19H,3,17-18H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate?
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate has a molecular weight of 390.48 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 23012070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).