(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate

C23H21BrO2 — CID 5118158

IUPAC(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H21BrO2/c1-23(2,3)20-14-11-18(15-21(20)24)22(25)26-19-12-9-17(10-13-19)16-7-5-4-6-8-16/h4-15H,1-3H3
InChIKeyBAPBLDPNSDMFJN-UHFFFAOYSA-N
MW409.32 g/mol
LogP6.63
Rot. Bonds3

About (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate

(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate (PubChem CID 5118158) has the molecular formula C23H21BrO2 and a molecular weight of 409.32 g/mol. Its IUPAC name is (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate
PubChem CID5118158
Molecular FormulaC23H21BrO2
Molecular Weight409.32 g/mol
Exact Mass408.07
IUPAC Name(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H21BrO2/c1-23(2,3)20-14-11-18(15-21(20)24)22(25)26-19-12-9-17(10-13-19)16-7-5-4-6-8-16/h4-15H,1-3H3
InChIKeyBAPBLDPNSDMFJN-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 56.63
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-acetylphenyl) 3-bromo-4-tert-butylbenzoate
CID 4180228
phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate
CID 3571413
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane
CID 163623583
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
phenyl 4-tert-butylbenzoate
CID 733785
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 8765375

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate?
The IUPAC name of (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate (CID 5118158) is (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate.
What is the SMILES notation for (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate?
The canonical SMILES for (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1Br.
What is the InChIKey of (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate?
The InChIKey is BAPBLDPNSDMFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO2/c1-23(2,3)20-14-11-18(15-21(20)24)22(25)26-19-12-9-17(10-13-19)16-7-5-4-6-8-16/h4-15H,1-3H3.
What are the key properties of (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate?
(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate has a molecular weight of 409.32 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-bromo-4-tert-butylbenzoate is sourced from PubChem (CID 5118158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).