[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate

C24H21IO5 — CID 126371683

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate
SMILESCCOc1c(I)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H21IO5/c1-3-29-23-20(25)13-19(14-22(23)28-2)24(27)30-15-21(26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
InChIKeyBCAJNUBZJGTNTA-UHFFFAOYSA-N
MW516.33 g/mol
LogP5.41
Rot. Bonds8

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate (PubChem CID 126371683) has the molecular formula C24H21IO5 and a molecular weight of 516.33 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate
PubChem CID126371683
Molecular FormulaC24H21IO5
Molecular Weight516.33 g/mol
Exact Mass516.04
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate
SMILESCCOc1c(I)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H21IO5/c1-3-29-23-20(25)13-19(14-22(23)28-2)24(27)30-15-21(26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
InChIKeyBCAJNUBZJGTNTA-UHFFFAOYSA-N
XLogP5.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.33
LogP ≤ 55.41
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

[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate
CID 126371723
phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate
CID 4540335
[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
CID 5183525
[2-oxo-2-(4-phenylphenyl)ethyl] 2-ethoxybenzoate
CID 7758309
[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate
CID 126372017
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate (CID 126371683) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate is CCOc1c(I)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OC.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate?
The InChIKey is BCAJNUBZJGTNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IO5/c1-3-29-23-20(25)13-19(14-22(23)28-2)24(27)30-15-21(26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate has a molecular weight of 516.33 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate is sourced from PubChem (CID 126371683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).