[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate

C18H17BrO5 — CID 17160400

IUPAC[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate
SMILESCCOCCOC(=O)c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H17BrO5/c1-2-22-11-12-23-17(20)13-7-9-14(10-8-13)24-18(21)15-5-3-4-6-16(15)19/h3-10H,2,11-12H2,1H3
InChIKeyGHBZSYRKEQDVAV-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.86
Rot. Bonds7

About [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate

[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate (PubChem CID 17160400) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate
PubChem CID17160400
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate
SMILESCCOCCOC(=O)c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H17BrO5/c1-2-22-11-12-23-17(20)13-7-9-14(10-8-13)24-18(21)15-5-3-4-6-16(15)19/h3-10H,2,11-12H2,1H3
InChIKeyGHBZSYRKEQDVAV-UHFFFAOYSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.86
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-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate
CID 17143087
[4-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
CID 17138048
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-hydroxybenzoate
CID 86171839
ethane;propyl 2-bromobenzoate
CID 90697369
(4-iodophenyl) 2-bromobenzoate
CID 7924344
2-phenylethyl 2-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17200308
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate?
The IUPAC name of [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate (CID 17160400) is [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate?
The canonical SMILES for [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate is CCOCCOC(=O)c1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate?
The InChIKey is GHBZSYRKEQDVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-2-22-11-12-23-17(20)13-7-9-14(10-8-13)24-18(21)15-5-3-4-6-16(15)19/h3-10H,2,11-12H2,1H3.
What are the key properties of [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate?
[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate has a molecular weight of 393.23 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate is sourced from PubChem (CID 17160400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).