4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate

C23H26O3 — CID 59346368

IUPAC4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate
SMILESC=CC(C=C)COCCCCOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26O3/c1-3-19(4-2)18-25-16-8-9-17-26-23(24)22-14-12-21(13-15-22)20-10-6-5-7-11-20/h3-7,10-15,19H,1-2,8-9,16-18H2
InChIKeyJLKRVZOTOJCHNA-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.30
Rot. Bonds11

About 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate

4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate (PubChem CID 59346368) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate.

Molecular Properties

Compound Name4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate
PubChem CID59346368
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate
SMILESC=CC(C=C)COCCCCOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26O3/c1-3-19(4-2)18-25-16-8-9-17-26-23(24)22-14-12-21(13-15-22)20-10-6-5-7-11-20/h3-7,10-15,19H,1-2,8-9,16-18H2
InChIKeyJLKRVZOTOJCHNA-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
5-oxopentyl benzoate
CID 569875
1,1'-biphenyl;butyl benzoate
CID 67401065
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pent-4-enyl 4-methylbenzoate
CID 176964104
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate?
The IUPAC name of 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate (CID 59346368) is 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate.
What is the SMILES notation for 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate?
The canonical SMILES for 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate is C=CC(C=C)COCCCCOC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate?
The InChIKey is JLKRVZOTOJCHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-3-19(4-2)18-25-16-8-9-17-26-23(24)22-14-12-21(13-15-22)20-10-6-5-7-11-20/h3-7,10-15,19H,1-2,8-9,16-18H2.
What are the key properties of 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate?
4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate has a molecular weight of 350.46 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate is sourced from PubChem (CID 59346368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).