[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate

C21H23BrO5 — CID 17149639

IUPAC[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1Br
InChIInChI=1S/C21H23BrO5/c1-4-11-25-19-10-7-16(12-18(19)22)21(24)27-17-8-5-15(6-9-17)20(23)26-13-14(2)3/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeySWNBOXSXJCKVGF-UHFFFAOYSA-N
MW435.31 g/mol
LogP5.27
Rot. Bonds8

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

[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate (PubChem CID 17149639) 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-propoxybenzoate.

Molecular Properties

Compound Name[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
PubChem CID17149639
Molecular FormulaC21H23BrO5
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Name[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1Br
InChIInChI=1S/C21H23BrO5/c1-4-11-25-19-10-7-16(12-18(19)22)21(24)27-17-8-5-15(6-9-17)20(23)26-13-14(2)3/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeySWNBOXSXJCKVGF-UHFFFAOYSA-N
XLogP5.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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-propan-2-yloxybenzoate
CID 17149644
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 17086619
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate (CID 17149639) is [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate.
What is the SMILES notation for [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The canonical SMILES for [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)C)cc2)cc1Br.
What is the InChIKey of [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The InChIKey is SWNBOXSXJCKVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO5/c1-4-11-25-19-10-7-16(12-18(19)22)21(24)27-17-8-5-15(6-9-17)20(23)26-13-14(2)3/h5-10,12,14H,4,11,13H2,1-3H3.
What are the key properties of [4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate has a molecular weight of 435.31 g/mol, XLogP of 5.27, 8 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-propoxybenzoate is sourced from PubChem (CID 17149639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).