(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate

C23H21BrO3 — CID 19179427

IUPAC(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C23H21BrO3/c1-16(2)19-10-6-7-11-21(19)26-15-23(25)27-22-13-12-18(14-20(22)24)17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3
InChIKeyKYHMIANRGGAONO-UHFFFAOYSA-N
MW425.32 g/mol
LogP6.22
Rot. Bonds6

About (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate

(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate (PubChem CID 19179427) has the molecular formula C23H21BrO3 and a molecular weight of 425.32 g/mol. Its IUPAC name is (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
PubChem CID19179427
Molecular FormulaC23H21BrO3
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C23H21BrO3/c1-16(2)19-10-6-7-11-21(19)26-15-23(25)27-22-13-12-18(14-20(22)24)17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3
InChIKeyKYHMIANRGGAONO-UHFFFAOYSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 56.22
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

(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
CID 23012588
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(2-chlorophenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179422
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
(3,4-dimethylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179416
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate?
The IUPAC name of (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate (CID 19179427) is (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate is CC(C)c1ccccc1OCC(=O)Oc1ccc(-c2ccccc2)cc1Br.
What is the InChIKey of (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is KYHMIANRGGAONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO3/c1-16(2)19-10-6-7-11-21(19)26-15-23(25)27-22-13-12-18(14-20(22)24)17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3.
What are the key properties of (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate?
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 425.32 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19179427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).