[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate

C25H23BrO5 — CID 17200288

IUPAC[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccccc2C(=O)OCCc2ccccc2)cc1Br
InChIInChI=1S/C25H23BrO5/c1-2-15-29-23-13-12-19(17-21(23)26)24(27)31-22-11-7-6-10-20(22)25(28)30-16-14-18-8-4-3-5-9-18/h3-13,17H,2,14-16H2,1H3
InChIKeyIXCADGHDTLYWJT-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.86
Rot. Bonds9

About [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate

[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate (PubChem CID 17200288) has the molecular formula C25H23BrO5 and a molecular weight of 483.36 g/mol. Its IUPAC name is [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
PubChem CID17200288
Molecular FormulaC25H23BrO5
Molecular Weight483.36 g/mol
Exact Mass482.07
IUPAC Name[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccccc2C(=O)OCCc2ccccc2)cc1Br
InChIInChI=1S/C25H23BrO5/c1-2-15-29-23-13-12-19(17-21(23)26)24(27)31-22-11-7-6-10-20(22)25(28)30-16-14-18-8-4-3-5-9-18/h3-13,17H,2,14-16H2,1H3
InChIKeyIXCADGHDTLYWJT-UHFFFAOYSA-N
XLogP5.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.86
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

[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17200296
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17138612
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
2-phenylethyl 2-butoxybenzoate
CID 141306389
2-phenylethyl 2-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17200308
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The IUPAC name of [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate (CID 17200288) is [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate.
What is the SMILES notation for [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The canonical SMILES for [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccccc2C(=O)OCCc2ccccc2)cc1Br.
What is the InChIKey of [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The InChIKey is IXCADGHDTLYWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrO5/c1-2-15-29-23-13-12-19(17-21(23)26)24(27)31-22-11-7-6-10-20(22)25(28)30-16-14-18-8-4-3-5-9-18/h3-13,17H,2,14-16H2,1H3.
What are the key properties of [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate has a molecular weight of 483.36 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate is sourced from PubChem (CID 17200288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).