(2-cyclohexa-2,5-dien-1-ylphenyl) benzoate

C19H16O2 — CID 10492709

IUPAC(2-cyclohexa-2,5-dien-1-ylphenyl) benzoate
SMILESO=C(Oc1ccccc1C1C=CCC=C1)c1ccccc1
InChIInChI=1S/C19H16O2/c20-19(16-11-5-2-6-12-16)21-18-14-8-7-13-17(18)15-9-3-1-4-10-15/h2-15H,1H2
InChIKeyZDHMDDYJZSEGML-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.51
Rot. Bonds3

About (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate

(2-cyclohexa-2,5-dien-1-ylphenyl) benzoate (PubChem CID 10492709) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate.

Molecular Properties

Compound Name(2-cyclohexa-2,5-dien-1-ylphenyl) benzoate
PubChem CID10492709
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name(2-cyclohexa-2,5-dien-1-ylphenyl) benzoate
SMILESO=C(Oc1ccccc1C1C=CCC=C1)c1ccccc1
InChIInChI=1S/C19H16O2/c20-19(16-11-5-2-6-12-16)21-18-14-8-7-13-17(18)15-9-3-1-4-10-15/h2-15H,1H2
InChIKeyZDHMDDYJZSEGML-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate?
The IUPAC name of (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate (CID 10492709) is (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate.
What is the SMILES notation for (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate?
The canonical SMILES for (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate is O=C(Oc1ccccc1C1C=CCC=C1)c1ccccc1.
What is the InChIKey of (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate?
The InChIKey is ZDHMDDYJZSEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c20-19(16-11-5-2-6-12-16)21-18-14-8-7-13-17(18)15-9-3-1-4-10-15/h2-15H,1H2.
What are the key properties of (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate?
(2-cyclohexa-2,5-dien-1-ylphenyl) benzoate has a molecular weight of 276.34 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexa-2,5-dien-1-ylphenyl) benzoate is sourced from PubChem (CID 10492709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).