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

C26H25BrO5 — CID 17171237

IUPAC[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
SMILESCC(C)COC(=O)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C26H25BrO5/c1-18(2)17-31-25(28)20-9-6-10-22(15-20)32-26(29)21-11-12-24(23(27)16-21)30-14-13-19-7-4-3-5-8-19/h3-12,15-16,18H,13-14,17H2,1-2H3
InChIKeyLFYOMMMTZQJONW-UHFFFAOYSA-N
MW497.39 g/mol
LogP6.10
Rot. Bonds9

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

[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate (PubChem CID 17171237) has the molecular formula C26H25BrO5 and a molecular weight of 497.39 g/mol. Its IUPAC name is [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate.

Molecular Properties

Compound Name[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
PubChem CID17171237
Molecular FormulaC26H25BrO5
Molecular Weight497.39 g/mol
Exact Mass496.09
IUPAC Name[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
SMILESCC(C)COC(=O)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C26H25BrO5/c1-18(2)17-31-25(28)20-9-6-10-22(15-20)32-26(29)21-11-12-24(23(27)16-21)30-14-13-19-7-4-3-5-8-19/h3-12,15-16,18H,13-14,17H2,1-2H3
InChIKeyLFYOMMMTZQJONW-UHFFFAOYSA-N
XLogP6.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 56.10
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-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate?
The IUPAC name of [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate (CID 17171237) is [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate.
What is the SMILES notation for [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate?
The canonical SMILES for [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate is CC(C)COC(=O)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1.
What is the InChIKey of [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate?
The InChIKey is LFYOMMMTZQJONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrO5/c1-18(2)17-31-25(28)20-9-6-10-22(15-20)32-26(29)21-11-12-24(23(27)16-21)30-14-13-19-7-4-3-5-8-19/h3-12,15-16,18H,13-14,17H2,1-2H3.
What are the key properties of [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate?
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate has a molecular weight of 497.39 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate is sourced from PubChem (CID 17171237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).