3H-inden-5-yl benzoate

C16H12O2 — CID 59450529

IUPAC3H-inden-5-yl benzoate
SMILESO=C(Oc1ccc2c(c1)CC=C2)c1ccccc1
InChIInChI=1S/C16H12O2/c17-16(13-5-2-1-3-6-13)18-15-10-9-12-7-4-8-14(12)11-15/h1-7,9-11H,8H2
InChIKeyQGULFQCTKJXFGH-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.48
Rot. Bonds2

About 3H-inden-5-yl benzoate

3H-inden-5-yl benzoate (PubChem CID 59450529) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3H-inden-5-yl benzoate.

Molecular Properties

Compound Name3H-inden-5-yl benzoate
PubChem CID59450529
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name3H-inden-5-yl benzoate
SMILESO=C(Oc1ccc2c(c1)CC=C2)c1ccccc1
InChIInChI=1S/C16H12O2/c17-16(13-5-2-1-3-6-13)18-15-10-9-12-7-4-8-14(12)11-15/h1-7,9-11H,8H2
InChIKeyQGULFQCTKJXFGH-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
phenyl benzoate;sulfuryl dichloride
CID 162241119
2,3-dihydro-1-benzofuran-6-yl benzoate
CID 90777850
2H-benzotriazol-5-yl benzoate
CID 20670774
3-benzoyloxybenzenesulfonic acid
CID 14014369
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(6-benzoyloxyspiro[2,3-dihydro-1H-naphthalene-4,8'-6,7-dihydro-5H-naphthalene]-2'-yl) benzoate
CID 143295308

Frequently Asked Questions

What is the IUPAC name of 3H-inden-5-yl benzoate?
The IUPAC name of 3H-inden-5-yl benzoate (CID 59450529) is 3H-inden-5-yl benzoate.
What is the SMILES notation for 3H-inden-5-yl benzoate?
The canonical SMILES for 3H-inden-5-yl benzoate is O=C(Oc1ccc2c(c1)CC=C2)c1ccccc1.
What is the InChIKey of 3H-inden-5-yl benzoate?
The InChIKey is QGULFQCTKJXFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c17-16(13-5-2-1-3-6-13)18-15-10-9-12-7-4-8-14(12)11-15/h1-7,9-11H,8H2.
What are the key properties of 3H-inden-5-yl benzoate?
3H-inden-5-yl benzoate has a molecular weight of 236.27 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-inden-5-yl benzoate is sourced from PubChem (CID 59450529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).