(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate

C26H22O4 — CID 174180148

IUPAC(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
SMILESO=C(Oc1cc2c(cc1OC(=O)c1ccccc1)C1CCC2CC1)c1ccccc1
InChIInChI=1S/C26H22O4/c27-25(19-7-3-1-4-8-19)29-23-15-21-17-11-13-18(14-12-17)22(21)16-24(23)30-26(28)20-9-5-2-6-10-20/h1-10,15-18H,11-14H2
InChIKeyQCZMASMIFVFOQL-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.88
Rot. Bonds4

About (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate

(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate (PubChem CID 174180148) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
PubChem CID174180148
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
SMILESO=C(Oc1cc2c(cc1OC(=O)c1ccccc1)C1CCC2CC1)c1ccccc1
InChIInChI=1S/C26H22O4/c27-25(19-7-3-1-4-8-19)29-23-15-21-17-11-13-18(14-12-17)22(21)16-24(23)30-26(28)20-9-5-2-6-10-20/h1-10,15-18H,11-14H2
InChIKeyQCZMASMIFVFOQL-UHFFFAOYSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.88
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

[5-(4-propan-2-ylbenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-propan-2-ylbenzoate
CID 174180175
(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
CID 67433578
[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate
CID 166987349
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
[5-[2-(trifluoromethyl)benzoyl]oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-(trifluoromethyl)benzoate
CID 174180185
3-(3,4-dibenzoyloxyphenyl)propanoic acid
CID 19097459
2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate
CID 19830736
(2-cyclohexa-2,5-dien-1-ylphenyl) benzoate
CID 10492709
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl) benzoate
CID 102378898
[2-benzoyloxy-3-cyclohexyl-5-(2,4,4-trimethylpentan-2-yl)phenyl] benzoate
CID 67433757
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate?
The IUPAC name of (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate (CID 174180148) is (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate.
What is the SMILES notation for (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate?
The canonical SMILES for (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate is O=C(Oc1cc2c(cc1OC(=O)c1ccccc1)C1CCC2CC1)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate?
The InChIKey is QCZMASMIFVFOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c27-25(19-7-3-1-4-8-19)29-23-15-21-17-11-13-18(14-12-17)22(21)16-24(23)30-26(28)20-9-5-2-6-10-20/h1-10,15-18H,11-14H2.
What are the key properties of (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate?
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate has a molecular weight of 398.46 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate is sourced from PubChem (CID 174180148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).