(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate

C21H23BrO5 — CID 17160900

IUPAC(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)C)cc2)cc1Br
InChIInChI=1S/C21H23BrO5/c1-4-5-12-25-19-11-8-16(13-18(19)22)21(24)27-17-9-6-15(7-10-17)20(23)26-14(2)3/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyOPLALTZNGBRFJY-UHFFFAOYSA-N
MW435.31 g/mol
LogP5.41
Rot. Bonds8

About (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate

(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 17160900) has the molecular formula C21H23BrO5 and a molecular weight of 435.31 g/mol. Its IUPAC name is (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
PubChem CID17160900
Molecular FormulaC21H23BrO5
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Name(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)C)cc2)cc1Br
InChIInChI=1S/C21H23BrO5/c1-4-5-12-25-19-11-8-16(13-18(19)22)21(24)27-17-9-6-15(7-10-17)20(23)26-14(2)3/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyOPLALTZNGBRFJY-UHFFFAOYSA-N
XLogP5.41
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 ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
CID 23012232
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate (CID 17160900) is (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)C)cc2)cc1Br.
What is the InChIKey of (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is OPLALTZNGBRFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO5/c1-4-5-12-25-19-11-8-16(13-18(19)22)21(24)27-17-9-6-15(7-10-17)20(23)26-14(2)3/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate?
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 435.31 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 17160900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).