methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate

C23H19BrO5 — CID 23012301

IUPACmethyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OCCc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C23H19BrO5/c1-27-22(25)18-9-12-21(20(24)15-18)29-23(26)17-7-10-19(11-8-17)28-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3
InChIKeyUCKHHYGTDVAJJU-UHFFFAOYSA-N
MW455.30 g/mol
LogP5.08
Rot. Bonds7

About methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate

methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate (PubChem CID 23012301) has the molecular formula C23H19BrO5 and a molecular weight of 455.30 g/mol. Its IUPAC name is methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
PubChem CID23012301
Molecular FormulaC23H19BrO5
Molecular Weight455.30 g/mol
Exact Mass454.04
IUPAC Namemethyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OCCc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C23H19BrO5/c1-27-22(25)18-9-12-21(20(24)15-18)29-23(26)17-7-10-19(11-8-17)28-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3
InChIKeyUCKHHYGTDVAJJU-UHFFFAOYSA-N
XLogP5.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.08
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

methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
(2-acetylphenyl) 4-(2-phenylethoxy)benzoate
CID 23012287
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate?
The IUPAC name of methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate (CID 23012301) is methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate is COC(=O)c1ccc(OC(=O)c2ccc(OCCc3ccccc3)cc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate?
The InChIKey is UCKHHYGTDVAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrO5/c1-27-22(25)18-9-12-21(20(24)15-18)29-23(26)17-7-10-19(11-8-17)28-14-13-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3.
What are the key properties of methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate?
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate has a molecular weight of 455.30 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 23012301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).