propyl 2-(3-iodophenyl)acetate

C11H13IO2 — CID 139697967

IUPACpropyl 2-(3-iodophenyl)acetate
SMILESCCCOC(=O)Cc1cccc(I)c1
InChIInChI=1S/C11H13IO2/c1-2-6-14-11(13)8-9-4-3-5-10(12)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyNBMMBYIQYVAVRO-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.79
Rot. Bonds4

About propyl 2-(3-iodophenyl)acetate

propyl 2-(3-iodophenyl)acetate (PubChem CID 139697967) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is propyl 2-(3-iodophenyl)acetate.

Molecular Properties

Compound Namepropyl 2-(3-iodophenyl)acetate
PubChem CID139697967
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Namepropyl 2-(3-iodophenyl)acetate
SMILESCCCOC(=O)Cc1cccc(I)c1
InChIInChI=1S/C11H13IO2/c1-2-6-14-11(13)8-9-4-3-5-10(12)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyNBMMBYIQYVAVRO-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
CID 91708337
propyl 2-(3-fluorophenyl)acetate
CID 43389577
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
2-(3-iodophenyl)-N-methylacetamide
CID 130614224
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
3-(3-iodophenyl)-2-oxopropanoic acid
CID 127018945
propyl 2-(4-butylphenyl)acetate
CID 112724824
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
propyl 4-hydroxybenzoate;propyl 2-phenylacetate
CID 174922489
2-(diethylamino)ethyl 2-(3-aminophenyl)acetate
CID 62499206
N-[(2S)-2-hydroxypentyl]-2-(3-iodophenyl)acetamide
CID 97227819

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-iodophenyl)acetate?
The IUPAC name of propyl 2-(3-iodophenyl)acetate (CID 139697967) is propyl 2-(3-iodophenyl)acetate.
What is the SMILES notation for propyl 2-(3-iodophenyl)acetate?
The canonical SMILES for propyl 2-(3-iodophenyl)acetate is CCCOC(=O)Cc1cccc(I)c1.
What is the InChIKey of propyl 2-(3-iodophenyl)acetate?
The InChIKey is NBMMBYIQYVAVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-2-6-14-11(13)8-9-4-3-5-10(12)7-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of propyl 2-(3-iodophenyl)acetate?
propyl 2-(3-iodophenyl)acetate has a molecular weight of 304.13 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-iodophenyl)acetate is sourced from PubChem (CID 139697967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).