(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate

C19H19BrO5 — CID 23012214

IUPAC(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1Br
InChIInChI=1S/C19H19BrO5/c1-3-4-11-24-17-10-7-14(12-16(17)20)19(22)25-15-8-5-13(6-9-15)18(21)23-2/h5-10,12H,3-4,11H2,1-2H3
InChIKeyATPNLPVTOMOIQW-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.63
Rot. Bonds7

About (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate

(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 23012214) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
PubChem CID23012214
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1Br
InChIInChI=1S/C19H19BrO5/c1-3-4-11-24-17-10-7-14(12-16(17)20)19(22)25-15-8-5-13(6-9-15)18(21)23-2/h5-10,12H,3-4,11H2,1-2H3
InChIKeyATPNLPVTOMOIQW-UHFFFAOYSA-N
XLogP4.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.63
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-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
[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-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
(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
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate (CID 23012214) is (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1Br.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is ATPNLPVTOMOIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-3-4-11-24-17-10-7-14(12-16(17)20)19(22)25-15-8-5-13(6-9-15)18(21)23-2/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate?
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 407.26 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 23012214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).