1,1'-biphenyl;butyl benzoate

C23H24O2 — CID 67401065

IUPAC1,1'-biphenyl;butyl benzoate
SMILESCCCCOC(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C11H14O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-9-13-11(12)10-7-5-4-6-8-10/h1-10H;4-8H,2-3,9H2,1H3
InChIKeyFWQMFABUDACKBR-UHFFFAOYSA-N
MW332.44 g/mol
LogP6.00
Rot. Bonds5

About 1,1'-biphenyl;butyl benzoate

1,1'-biphenyl;butyl benzoate (PubChem CID 67401065) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1,1'-biphenyl;butyl benzoate.

Molecular Properties

Compound Name1,1'-biphenyl;butyl benzoate
PubChem CID67401065
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name1,1'-biphenyl;butyl benzoate
SMILESCCCCOC(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C11H14O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-9-13-11(12)10-7-5-4-6-8-10/h1-10H;4-8H,2-3,9H2,1H3
InChIKeyFWQMFABUDACKBR-UHFFFAOYSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;hexyl benzoate
CID 22163024
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
2-(butoxycarbonylamino)ethyl benzoate
CID 570837

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;butyl benzoate?
The IUPAC name of 1,1'-biphenyl;butyl benzoate (CID 67401065) is 1,1'-biphenyl;butyl benzoate.
What is the SMILES notation for 1,1'-biphenyl;butyl benzoate?
The canonical SMILES for 1,1'-biphenyl;butyl benzoate is CCCCOC(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;butyl benzoate?
The InChIKey is FWQMFABUDACKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C11H14O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3-9-13-11(12)10-7-5-4-6-8-10/h1-10H;4-8H,2-3,9H2,1H3.
What are the key properties of 1,1'-biphenyl;butyl benzoate?
1,1'-biphenyl;butyl benzoate has a molecular weight of 332.44 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;butyl benzoate is sourced from PubChem (CID 67401065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).