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

C24H22BrClO3 — CID 19206075

IUPAC(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2ccc(-c3ccccc3)cc2)c(Br)c(C)c1Cl
InChIInChI=1S/C24H22BrClO3/c1-16-15-21(23(25)17(2)24(16)26)28-14-6-9-22(27)29-20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3
InChIKeyVNHYCWHADUTNJE-UHFFFAOYSA-N
MW473.79 g/mol
LogP7.15
Rot. Bonds7

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

(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 19206075) has the molecular formula C24H22BrClO3 and a molecular weight of 473.79 g/mol. Its IUPAC name is (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID19206075
Molecular FormulaC24H22BrClO3
Molecular Weight473.79 g/mol
Exact Mass472.04
IUPAC Name(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2ccc(-c3ccccc3)cc2)c(Br)c(C)c1Cl
InChIInChI=1S/C24H22BrClO3/c1-16-15-21(23(25)17(2)24(16)26)28-14-6-9-22(27)29-20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3
InChIKeyVNHYCWHADUTNJE-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

(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206077
(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206055
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
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
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19206013
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (CID 19206075) is (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is Cc1cc(OCCCC(=O)Oc2ccc(-c3ccccc3)cc2)c(Br)c(C)c1Cl.
What is the InChIKey of (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is VNHYCWHADUTNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClO3/c1-16-15-21(23(25)17(2)24(16)26)28-14-6-9-22(27)29-20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3.
What are the key properties of (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
(4-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 (4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19206075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).