(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

C24H22BrClO3 — CID 19206077

IUPAC(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2ccccc2-c2ccccc2)c(Br)c(C)c1Cl
InChIInChI=1S/C24H22BrClO3/c1-16-15-21(23(25)17(2)24(16)26)28-14-8-13-22(27)29-20-12-7-6-11-19(20)18-9-4-3-5-10-18/h3-7,9-12,15H,8,13-14H2,1-2H3
InChIKeyIZHQYDUXTAGYBV-UHFFFAOYSA-N
MW473.79 g/mol
LogP7.15
Rot. Bonds7

About (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 19206077) has the molecular formula C24H22BrClO3 and a molecular weight of 473.79 g/mol. Its IUPAC name is (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID19206077
Molecular FormulaC24H22BrClO3
Molecular Weight473.79 g/mol
Exact Mass472.04
IUPAC Name(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2ccccc2-c2ccccc2)c(Br)c(C)c1Cl
InChIInChI=1S/C24H22BrClO3/c1-16-15-21(23(25)17(2)24(16)26)28-14-8-13-22(27)29-20-12-7-6-11-19(20)18-9-4-3-5-10-18/h3-7,9-12,15H,8,13-14H2,1-2H3
InChIKeyIZHQYDUXTAGYBV-UHFFFAOYSA-N
XLogP7.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206075
(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206055
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205916
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19205871
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206078
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
CID 19205855
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19205951
diazulen-1-yl butanedioate
CID 91384946

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (CID 19206077) is (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is Cc1cc(OCCCC(=O)Oc2ccccc2-c2ccccc2)c(Br)c(C)c1Cl.
What is the InChIKey of (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is IZHQYDUXTAGYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClO3/c1-16-15-21(23(25)17(2)24(16)26)28-14-8-13-22(27)29-20-12-7-6-11-19(20)18-9-4-3-5-10-18/h3-7,9-12,15H,8,13-14H2,1-2H3.
What are the key properties of (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate has a molecular weight of 473.79 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19206077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).