[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate

C25H23BrO6 — CID 17138612

IUPAC[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2ccccc2C(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C25H23BrO6/c1-17(2)31-23-13-12-18(16-21(23)26)24(27)32-22-11-7-6-10-20(22)25(28)30-15-14-29-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3
InChIKeyBPJCDANGFNXSIK-UHFFFAOYSA-N
MW499.36 g/mol
LogP5.69
Rot. Bonds9

About [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate

[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate (PubChem CID 17138612) has the molecular formula C25H23BrO6 and a molecular weight of 499.36 g/mol. Its IUPAC name is [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
PubChem CID17138612
Molecular FormulaC25H23BrO6
Molecular Weight499.36 g/mol
Exact Mass498.07
IUPAC Name[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2ccccc2C(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C25H23BrO6/c1-17(2)31-23-13-12-18(16-21(23)26)24(27)32-22-11-7-6-10-20(22)25(28)30-15-14-29-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3
InChIKeyBPJCDANGFNXSIK-UHFFFAOYSA-N
XLogP5.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
CID 23012974
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17200296
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17200288
2-phenoxyethyl 2-(4-chlorobenzoyl)oxybenzoate
CID 17138527
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
3-bromo-N-[2-(2-phenoxyethoxy)phenyl]-4-propan-2-yloxybenzamide
CID 17130977
2-phenoxyethyl 2-[3-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17138631
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012982
2-phenoxyethyl 4-propan-2-yloxybenzoate
CID 23011936

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate?
The IUPAC name of [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate (CID 17138612) is [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)Oc2ccccc2C(=O)OCCOc2ccccc2)cc1Br.
What is the InChIKey of [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate?
The InChIKey is BPJCDANGFNXSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrO6/c1-17(2)31-23-13-12-18(16-21(23)26)24(27)32-22-11-7-6-10-20(22)25(28)30-15-14-29-19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3.
What are the key properties of [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate?
[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate has a molecular weight of 499.36 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate is sourced from PubChem (CID 17138612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).