ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate

C11H13IO4 — CID 3737455

IUPACethyl 5-(2-hydroxyethoxy)-2-iodobenzoate
SMILESCCOC(=O)c1cc(OCCO)ccc1I
InChIInChI=1S/C11H13IO4/c1-2-15-11(14)9-7-8(16-6-5-13)3-4-10(9)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyZSHORFKMVHNVLB-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.84
Rot. Bonds5

About ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate

ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate (PubChem CID 3737455) has the molecular formula C11H13IO4 and a molecular weight of 336.13 g/mol. Its IUPAC name is ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxyethoxy)-2-iodobenzoate
PubChem CID3737455
Molecular FormulaC11H13IO4
Molecular Weight336.13 g/mol
Exact Mass335.99
IUPAC Nameethyl 5-(2-hydroxyethoxy)-2-iodobenzoate
SMILESCCOC(=O)c1cc(OCCO)ccc1I
InChIInChI=1S/C11H13IO4/c1-2-15-11(14)9-7-8(16-6-5-13)3-4-10(9)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyZSHORFKMVHNVLB-UHFFFAOYSA-N
XLogP1.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethyl 5-hydrazinyl-2-iodobenzoate
CID 130775053
ethyl 2-iodo-5-(2-oxopropyl)benzoate
CID 134642714
ethyl [4-[4-(2-hydroxyethoxy)phenyl]phenyl] carbonate
CID 23213034
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
ethyl 2-amino-5-(3-methylbutoxy)benzoate
CID 61307572
ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548
diethyl 2,5-bis[2-(2-hydroxyethoxy)ethoxy]benzene-1,4-dicarboxylate
CID 101102266
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
ethyl 2-amino-5-(2-propan-2-yloxyethoxy)benzoate
CID 61307579
2-amino-5-(2-hydroxyethoxy)-N-methylbenzamide
CID 70096875

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate?
The IUPAC name of ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate (CID 3737455) is ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate.
What is the SMILES notation for ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate?
The canonical SMILES for ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate is CCOC(=O)c1cc(OCCO)ccc1I.
What is the InChIKey of ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate?
The InChIKey is ZSHORFKMVHNVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO4/c1-2-15-11(14)9-7-8(16-6-5-13)3-4-10(9)12/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate?
ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate has a molecular weight of 336.13 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate is sourced from PubChem (CID 3737455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).