(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate

C20H22Br2O3 — CID 19206397

IUPAC(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
SMILESCc1ccc(OC(=O)CCCOc2ccc(C(C)C)cc2Br)c(Br)c1
InChIInChI=1S/C20H22Br2O3/c1-13(2)15-7-9-18(17(22)12-15)24-10-4-5-20(23)25-19-8-6-14(3)11-16(19)21/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyAVRSCKYPBXVJMI-UHFFFAOYSA-N
MW470.20 g/mol
LogP6.41
Rot. Bonds7

About (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate

(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate (PubChem CID 19206397) has the molecular formula C20H22Br2O3 and a molecular weight of 470.20 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
PubChem CID19206397
Molecular FormulaC20H22Br2O3
Molecular Weight470.20 g/mol
Exact Mass467.99
IUPAC Name(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
SMILESCc1ccc(OC(=O)CCCOc2ccc(C(C)C)cc2Br)c(Br)c1
InChIInChI=1S/C20H22Br2O3/c1-13(2)15-7-9-18(17(22)12-15)24-10-4-5-20(23)25-19-8-6-14(3)11-16(19)21/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyAVRSCKYPBXVJMI-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.20
LogP ≤ 56.41
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

phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206375
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184287
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206420
(2-bromo-4-methylphenyl) butanoate
CID 19184226
4-(2-bromo-4-propan-2-ylphenoxy)-N-butan-2-ylbutanamide
CID 19206333
N-(2-bromophenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206365
N-(4-bromo-2-methylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19229080
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
4-(2-bromo-4-methylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]butanamide
CID 19201602
ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19206404
4-(2-bromo-4-propan-2-ylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 19206202

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The IUPAC name of (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate (CID 19206397) is (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate is Cc1ccc(OC(=O)CCCOc2ccc(C(C)C)cc2Br)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The InChIKey is AVRSCKYPBXVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2O3/c1-13(2)15-7-9-18(17(22)12-15)24-10-4-5-20(23)25-19-8-6-14(3)11-16(19)21/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate has a molecular weight of 470.20 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 19206397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).