3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate

C23H23NO3 — CID 22976450

IUPAC3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCOc1ccc(C#Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H23NO3/c1-3-18(2)23(25)27-16-4-15-26-22-13-11-20(12-14-22)6-5-19-7-9-21(17-24)10-8-19/h7-14,18H,3-4,15-16H2,1-2H3
InChIKeyHRIDGGUUEYJOLF-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.32
Rot. Bonds7

About 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate

3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate (PubChem CID 22976450) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate.

Molecular Properties

Compound Name3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
PubChem CID22976450
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCOc1ccc(C#Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H23NO3/c1-3-18(2)23(25)27-16-4-15-26-22-13-11-20(12-14-22)6-5-19-7-9-21(17-24)10-8-19/h7-14,18H,3-4,15-16H2,1-2H3
InChIKeyHRIDGGUUEYJOLF-UHFFFAOYSA-N
XLogP4.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768337
2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide
CID 22976427
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate
CID 59887041

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate?
The IUPAC name of 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate (CID 22976450) is 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate.
What is the SMILES notation for 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate?
The canonical SMILES for 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate is CCC(C)C(=O)OCCCOc1ccc(C#Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate?
The InChIKey is HRIDGGUUEYJOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-3-18(2)23(25)27-16-4-15-26-22-13-11-20(12-14-22)6-5-19-7-9-21(17-24)10-8-19/h7-14,18H,3-4,15-16H2,1-2H3.
What are the key properties of 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate?
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate has a molecular weight of 361.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate is sourced from PubChem (CID 22976450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).