(4-cyanophenyl) 4-(2-methylbutoxy)benzoate

C19H19NO3 — CID 605615

IUPAC(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
SMILESCCC(C)COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO3/c1-3-14(2)13-22-17-10-6-16(7-11-17)19(21)23-18-8-4-15(12-20)5-9-18/h4-11,14H,3,13H2,1-2H3
InChIKeyGGANDIXBHZFJIJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.20
Rot. Bonds6

About (4-cyanophenyl) 4-(2-methylbutoxy)benzoate

(4-cyanophenyl) 4-(2-methylbutoxy)benzoate (PubChem CID 605615) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(2-methylbutoxy)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
PubChem CID605615
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
SMILESCCC(C)COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO3/c1-3-14(2)13-22-17-10-6-16(7-11-17)19(21)23-18-8-4-15(12-20)5-9-18/h4-11,14H,3,13H2,1-2H3
InChIKeyGGANDIXBHZFJIJ-UHFFFAOYSA-N
XLogP4.20
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
CID 21138388
ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate
CID 54378980
[4-(5,7-dimethylnona-2,4-dien-2-yl)phenyl] 4-[[4-(4-cyanophenyl)phenoxy]methoxy]benzoate
CID 123342098
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
CID 20645802
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(2-methylbutoxy)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(2-methylbutoxy)benzoate (CID 605615) is (4-cyanophenyl) 4-(2-methylbutoxy)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(2-methylbutoxy)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(2-methylbutoxy)benzoate is CCC(C)COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(2-methylbutoxy)benzoate?
The InChIKey is GGANDIXBHZFJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-14(2)13-22-17-10-6-16(7-11-17)19(21)23-18-8-4-15(12-20)5-9-18/h4-11,14H,3,13H2,1-2H3.
What are the key properties of (4-cyanophenyl) 4-(2-methylbutoxy)benzoate?
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate has a molecular weight of 309.37 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(2-methylbutoxy)benzoate is sourced from PubChem (CID 605615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).