[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate

C21H23BrO5 — CID 17149644

IUPAC[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
SMILESCC(C)COC(=O)c1ccc(OC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C21H23BrO5/c1-13(2)12-25-20(23)15-5-8-17(9-6-15)27-21(24)16-7-10-19(18(22)11-16)26-14(3)4/h5-11,13-14H,12H2,1-4H3
InChIKeyZHBXWIQPZQDBAN-UHFFFAOYSA-N
MW435.31 g/mol
LogP5.27
Rot. Bonds7

About [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate

[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate (PubChem CID 17149644) has the molecular formula C21H23BrO5 and a molecular weight of 435.31 g/mol. Its IUPAC name is [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
PubChem CID17149644
Molecular FormulaC21H23BrO5
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Name[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
SMILESCC(C)COC(=O)c1ccc(OC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C21H23BrO5/c1-13(2)12-25-20(23)15-5-8-17(9-6-15)27-21(24)16-7-10-19(18(22)11-16)26-14(3)4/h5-11,13-14H,12H2,1-4H3
InChIKeyZHBXWIQPZQDBAN-UHFFFAOYSA-N
XLogP5.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 17086619
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012982
2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
CID 23012974
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
CID 23011933
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate?
The IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate (CID 17149644) is [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate.
What is the SMILES notation for [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate?
The canonical SMILES for [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate is CC(C)COC(=O)c1ccc(OC(=O)c2ccc(OC(C)C)c(Br)c2)cc1.
What is the InChIKey of [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate?
The InChIKey is ZHBXWIQPZQDBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO5/c1-13(2)12-25-20(23)15-5-8-17(9-6-15)27-21(24)16-7-10-19(18(22)11-16)26-14(3)4/h5-11,13-14H,12H2,1-4H3.
What are the key properties of [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate?
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate has a molecular weight of 435.31 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate is sourced from PubChem (CID 17149644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).