[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate

C30H25BrO6 — CID 17161901

IUPAC[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
SMILESO=C(OCCOc1ccccc1)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C30H25BrO6/c31-27-21-24(14-15-28(27)35-17-16-22-8-3-1-4-9-22)30(33)37-26-13-7-10-23(20-26)29(32)36-19-18-34-25-11-5-2-6-12-25/h1-15,20-21H,16-19H2
InChIKeyJSSSBZBWMVGBJD-UHFFFAOYSA-N
MW561.43 g/mol
LogP6.53
Rot. Bonds11

About [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate

[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate (PubChem CID 17161901) has the molecular formula C30H25BrO6 and a molecular weight of 561.43 g/mol. Its IUPAC name is [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate.

Molecular Properties

Compound Name[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
PubChem CID17161901
Molecular FormulaC30H25BrO6
Molecular Weight561.43 g/mol
Exact Mass560.08
IUPAC Name[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
SMILESO=C(OCCOc1ccccc1)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C30H25BrO6/c31-27-21-24(14-15-28(27)35-17-16-22-8-3-1-4-9-22)30(33)37-26-13-7-10-23(20-26)29(32)36-19-18-34-25-11-5-2-6-12-25/h1-15,20-21H,16-19H2
InChIKeyJSSSBZBWMVGBJD-UHFFFAOYSA-N
XLogP6.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 56.53
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

[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
2-phenoxyethyl 2-[3-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17138631
2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
CID 23012974
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate?
The IUPAC name of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate (CID 17161901) is [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate.
What is the SMILES notation for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate?
The canonical SMILES for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate is O=C(OCCOc1ccccc1)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1.
What is the InChIKey of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate?
The InChIKey is JSSSBZBWMVGBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrO6/c31-27-21-24(14-15-28(27)35-17-16-22-8-3-1-4-9-22)30(33)37-26-13-7-10-23(20-26)29(32)36-19-18-34-25-11-5-2-6-12-25/h1-15,20-21H,16-19H2.
What are the key properties of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate?
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate has a molecular weight of 561.43 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate is sourced from PubChem (CID 17161901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).