(2-cyanophenyl) 2-octoxybenzoate

C22H25NO3 — CID 150082093

IUPAC(2-cyanophenyl) 2-octoxybenzoate
SMILESCCCCCCCCOc1ccccc1C(=O)Oc1ccccc1C#N
InChIInChI=1S/C22H25NO3/c1-2-3-4-5-6-11-16-25-21-15-10-8-13-19(21)22(24)26-20-14-9-7-12-18(20)17-23/h7-10,12-15H,2-6,11,16H2,1H3
InChIKeyDRMDBUJTPHPSQE-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.52
Rot. Bonds10

About (2-cyanophenyl) 2-octoxybenzoate

(2-cyanophenyl) 2-octoxybenzoate (PubChem CID 150082093) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2-cyanophenyl) 2-octoxybenzoate.

Molecular Properties

Compound Name(2-cyanophenyl) 2-octoxybenzoate
PubChem CID150082093
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(2-cyanophenyl) 2-octoxybenzoate
SMILESCCCCCCCCOc1ccccc1C(=O)Oc1ccccc1C#N
InChIInChI=1S/C22H25NO3/c1-2-3-4-5-6-11-16-25-21-15-10-8-13-19(21)22(24)26-20-14-9-7-12-18(20)17-23/h7-10,12-15H,2-6,11,16H2,1H3
InChIKeyDRMDBUJTPHPSQE-UHFFFAOYSA-N
XLogP5.52
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.52
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

2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
pentyl 2-propoxybenzoate
CID 70564677
(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate
CID 17444587
2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate
CID 18935720
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 2-octoxybenzoate?
The IUPAC name of (2-cyanophenyl) 2-octoxybenzoate (CID 150082093) is (2-cyanophenyl) 2-octoxybenzoate.
What is the SMILES notation for (2-cyanophenyl) 2-octoxybenzoate?
The canonical SMILES for (2-cyanophenyl) 2-octoxybenzoate is CCCCCCCCOc1ccccc1C(=O)Oc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl) 2-octoxybenzoate?
The InChIKey is DRMDBUJTPHPSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-2-3-4-5-6-11-16-25-21-15-10-8-13-19(21)22(24)26-20-14-9-7-12-18(20)17-23/h7-10,12-15H,2-6,11,16H2,1H3.
What are the key properties of (2-cyanophenyl) 2-octoxybenzoate?
(2-cyanophenyl) 2-octoxybenzoate has a molecular weight of 351.45 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 2-octoxybenzoate is sourced from PubChem (CID 150082093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).