(2-phenylphenyl) 3-bromo-4-ethoxybenzoate

C21H17BrO3 — CID 23013390

IUPAC(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccccc2-c2ccccc2)cc1Br
InChIInChI=1S/C21H17BrO3/c1-2-24-20-13-12-16(14-18(20)22)21(23)25-19-11-7-6-10-17(19)15-8-4-3-5-9-15/h3-14H,2H2,1H3
InChIKeyMWOZTFSDCFBXCH-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.73
Rot. Bonds5

About (2-phenylphenyl) 3-bromo-4-ethoxybenzoate

(2-phenylphenyl) 3-bromo-4-ethoxybenzoate (PubChem CID 23013390) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is (2-phenylphenyl) 3-bromo-4-ethoxybenzoate.

Molecular Properties

Compound Name(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
PubChem CID23013390
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccccc2-c2ccccc2)cc1Br
InChIInChI=1S/C21H17BrO3/c1-2-24-20-13-12-16(14-18(20)22)21(23)25-19-11-7-6-10-17(19)15-8-4-3-5-9-15/h3-14H,2H2,1H3
InChIKeyMWOZTFSDCFBXCH-UHFFFAOYSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
CID 23013408
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
quinolin-8-yl 3-bromo-4-ethoxybenzoate
CID 1104066
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
(2-phenylphenyl) 5-bromopyridine-3-carboxylate
CID 2402613
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 3-bromo-4-ethoxybenzoate?
The IUPAC name of (2-phenylphenyl) 3-bromo-4-ethoxybenzoate (CID 23013390) is (2-phenylphenyl) 3-bromo-4-ethoxybenzoate.
What is the SMILES notation for (2-phenylphenyl) 3-bromo-4-ethoxybenzoate?
The canonical SMILES for (2-phenylphenyl) 3-bromo-4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccccc2-c2ccccc2)cc1Br.
What is the InChIKey of (2-phenylphenyl) 3-bromo-4-ethoxybenzoate?
The InChIKey is MWOZTFSDCFBXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c1-2-24-20-13-12-16(14-18(20)22)21(23)25-19-11-7-6-10-17(19)15-8-4-3-5-9-15/h3-14H,2H2,1H3.
What are the key properties of (2-phenylphenyl) 3-bromo-4-ethoxybenzoate?
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate has a molecular weight of 397.27 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 3-bromo-4-ethoxybenzoate is sourced from PubChem (CID 23013390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).