[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate

C23H18BrIO5 — CID 126372017

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate
SMILESCOc1c(I)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1OCc1ccccc1
InChIInChI=1S/C23H18BrIO5/c1-28-22-19(25)11-17(12-21(22)29-13-15-5-3-2-4-6-15)23(27)30-14-20(26)16-7-9-18(24)10-8-16/h2-12H,13-14H2,1H3
InChIKeyUXPDSBYNMCGDCQ-UHFFFAOYSA-N
MW581.20 g/mol
LogP5.68
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate

[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate (PubChem CID 126372017) has the molecular formula C23H18BrIO5 and a molecular weight of 581.20 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate
PubChem CID126372017
Molecular FormulaC23H18BrIO5
Molecular Weight581.20 g/mol
Exact Mass579.94
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate
SMILESCOc1c(I)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1OCc1ccccc1
InChIInChI=1S/C23H18BrIO5/c1-28-22-19(25)11-17(12-21(22)29-13-15-5-3-2-4-6-15)23(27)30-14-20(26)16-7-9-18(24)10-8-16/h2-12H,13-14H2,1H3
InChIKeyUXPDSBYNMCGDCQ-UHFFFAOYSA-N
XLogP5.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.20
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 5034829
[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 4537628
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate
CID 126371683
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate
CID 4540335
[2-(4-methoxyphenyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2358793
[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate
CID 126371723
(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126187152
4-ethoxy-3-iodo-5-phenylmethoxybenzamide
CID 1008050
3-iodo-4-methoxy-N-(3-methoxyphenyl)-5-phenylmethoxybenzamide
CID 3340832
phenacyl 2-phenylmethoxybenzoate
CID 2565163

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate (CID 126372017) is [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate is COc1c(I)cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1OCc1ccccc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate?
The InChIKey is UXPDSBYNMCGDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrIO5/c1-28-22-19(25)11-17(12-21(22)29-13-15-5-3-2-4-6-15)23(27)30-14-20(26)16-7-9-18(24)10-8-16/h2-12H,13-14H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate has a molecular weight of 581.20 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate is sourced from PubChem (CID 126372017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).