2-benzylbenzoate

C14H11O2- — CID 6951338

IUPAC2-benzylbenzoate
SMILESO=C([O-])c1ccccc1Cc1ccccc1
InChIInChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1
InChIKeyFESDHLLVLYZNFY-UHFFFAOYSA-M
MW211.24 g/mol
LogP1.64
Rot. Bonds3

About 2-benzylbenzoate

2-benzylbenzoate (PubChem CID 6951338) has the molecular formula C14H11O2- and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-benzylbenzoate.

Molecular Properties

Compound Name2-benzylbenzoate
PubChem CID6951338
Molecular FormulaC14H11O2-
Molecular Weight211.24 g/mol
Exact Mass211.08
IUPAC Name2-benzylbenzoate
SMILESO=C([O-])c1ccccc1Cc1ccccc1
InChIInChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1
InChIKeyFESDHLLVLYZNFY-UHFFFAOYSA-M
XLogP1.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylbenzoate?
The IUPAC name of 2-benzylbenzoate (CID 6951338) is 2-benzylbenzoate.
What is the SMILES notation for 2-benzylbenzoate?
The canonical SMILES for 2-benzylbenzoate is O=C([O-])c1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzylbenzoate?
The InChIKey is FESDHLLVLYZNFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1.
What are the key properties of 2-benzylbenzoate?
2-benzylbenzoate has a molecular weight of 211.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbenzoate is sourced from PubChem (CID 6951338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).