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

C26H25IO5 — CID 126371723

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate
SMILESCCCOc1c(I)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OCC
InChIInChI=1S/C26H25IO5/c1-3-14-31-25-22(27)15-21(16-24(25)30-4-2)26(29)32-17-23(28)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,15-16H,3-4,14,17H2,1-2H3
InChIKeyCYZGKPMAIYRHKY-UHFFFAOYSA-N
MW544.39 g/mol
LogP6.19
Rot. Bonds10

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

[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate (PubChem CID 126371723) has the molecular formula C26H25IO5 and a molecular weight of 544.39 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate
PubChem CID126371723
Molecular FormulaC26H25IO5
Molecular Weight544.39 g/mol
Exact Mass544.07
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate
SMILESCCCOc1c(I)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OCC
InChIInChI=1S/C26H25IO5/c1-3-14-31-25-22(27)15-21(16-24(25)30-4-2)26(29)32-17-23(28)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,15-16H,3-4,14,17H2,1-2H3
InChIKeyCYZGKPMAIYRHKY-UHFFFAOYSA-N
XLogP6.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 56.19
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-ethoxy-5-iodo-4-propoxybenzoate
CID 4540335
[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate
CID 126371683
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
[2-oxo-2-(4-phenylphenyl)ethyl] 2-ethoxybenzoate
CID 7758309
[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
CID 5183525
N-benzyl-3-ethoxy-5-iodo-4-propoxybenzamide
CID 3971537
[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate
CID 126372017
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
CID 91682320
(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
CID 6209924
[2-oxo-2-(4-phenylphenyl)ethyl] naphthalene-2-carboxylate
CID 7698509
ethyl 4-ethoxy-2-phenylquinoline-6-carboxylate
CID 22425101

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate (CID 126371723) is [2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate is CCCOc1c(I)cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1OCC.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate?
The InChIKey is CYZGKPMAIYRHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IO5/c1-3-14-31-25-22(27)15-21(16-24(25)30-4-2)26(29)32-17-23(28)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,15-16H,3-4,14,17H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate has a molecular weight of 544.39 g/mol, XLogP of 6.19, 10 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] 3-ethoxy-5-iodo-4-propoxybenzoate is sourced from PubChem (CID 126371723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).