(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate

C17H15IO5 — CID 102303506

IUPAC(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
SMILESCOc1cc(I)c(C(C)=O)c(OC(=O)c2ccccc2)c1OC
InChIInChI=1S/C17H15IO5/c1-10(19)14-12(18)9-13(21-2)15(22-3)16(14)23-17(20)11-7-5-4-6-8-11/h4-9H,1-3H3
InChIKeyLTADUVNWSOSANB-UHFFFAOYSA-N
MW426.21 g/mol
LogP3.73
Rot. Bonds5

About (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate

(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate (PubChem CID 102303506) has the molecular formula C17H15IO5 and a molecular weight of 426.21 g/mol. Its IUPAC name is (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate.

Molecular Properties

Compound Name(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
PubChem CID102303506
Molecular FormulaC17H15IO5
Molecular Weight426.21 g/mol
Exact Mass426.00
IUPAC Name(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
SMILESCOc1cc(I)c(C(C)=O)c(OC(=O)c2ccccc2)c1OC
InChIInChI=1S/C17H15IO5/c1-10(19)14-12(18)9-13(21-2)15(22-3)16(14)23-17(20)11-7-5-4-6-8-11/h4-9H,1-3H3
InChIKeyLTADUVNWSOSANB-UHFFFAOYSA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
(2,6-diiodophenyl) benzoate;phenol
CID 157230228
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
[4-(furan-2-yl)-2,6-dimethoxyphenyl] benzoate
CID 58431996
1-(6-bromo-2,3,4-trimethoxyphenyl)ethanone
CID 117466722
[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate
CID 169386305

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate?
The IUPAC name of (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate (CID 102303506) is (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate.
What is the SMILES notation for (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate?
The canonical SMILES for (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate is COc1cc(I)c(C(C)=O)c(OC(=O)c2ccccc2)c1OC.
What is the InChIKey of (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate?
The InChIKey is LTADUVNWSOSANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO5/c1-10(19)14-12(18)9-13(21-2)15(22-3)16(14)23-17(20)11-7-5-4-6-8-11/h4-9H,1-3H3.
What are the key properties of (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate?
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate has a molecular weight of 426.21 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate is sourced from PubChem (CID 102303506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).