[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate

C19H19BrO5 — CID 17171240

IUPAC[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
SMILESCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCC(C)C)c1
InChIInChI=1S/C19H19BrO5/c1-12(2)11-24-18(21)13-5-4-6-15(9-13)25-19(22)16-10-14(20)7-8-17(16)23-3/h4-10,12H,11H2,1-3H3
InChIKeyNPXUYXYSYREQIC-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.49
Rot. Bonds6

About [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate

[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate (PubChem CID 17171240) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate.

Molecular Properties

Compound Name[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
PubChem CID17171240
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
SMILESCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCC(C)C)c1
InChIInChI=1S/C19H19BrO5/c1-12(2)11-24-18(21)13-5-4-6-15(9-13)25-19(22)16-10-14(20)7-8-17(16)23-3/h4-10,12H,11H2,1-3H3
InChIKeyNPXUYXYSYREQIC-UHFFFAOYSA-N
XLogP4.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.49
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

[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17162331
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
phenyl 5-bromo-2-propan-2-yloxybenzoate
CID 23013210
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 91733577

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate?
The IUPAC name of [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate (CID 17171240) is [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate.
What is the SMILES notation for [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate?
The canonical SMILES for [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate is COc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCC(C)C)c1.
What is the InChIKey of [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate?
The InChIKey is NPXUYXYSYREQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-12(2)11-24-18(21)13-5-4-6-15(9-13)25-19(22)16-10-14(20)7-8-17(16)23-3/h4-10,12H,11H2,1-3H3.
What are the key properties of [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate?
[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate has a molecular weight of 407.26 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate is sourced from PubChem (CID 17171240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).