ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate

C11H11F2IO3 — CID 121456257

IUPACethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
SMILESCCOC(=O)c1cc(OCC)c(I)c(F)c1F
InChIInChI=1S/C11H11F2IO3/c1-3-16-7-5-6(11(15)17-4-2)8(12)9(13)10(7)14/h5H,3-4H2,1-2H3
InChIKeySPGHSYNNAJYTBL-UHFFFAOYSA-N
MW356.11 g/mol
LogP3.14
Rot. Bonds4

About ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate

ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate (PubChem CID 121456257) has the molecular formula C11H11F2IO3 and a molecular weight of 356.11 g/mol. Its IUPAC name is ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate.

Molecular Properties

Compound Nameethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
PubChem CID121456257
Molecular FormulaC11H11F2IO3
Molecular Weight356.11 g/mol
Exact Mass355.97
IUPAC Nameethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
SMILESCCOC(=O)c1cc(OCC)c(I)c(F)c1F
InChIInChI=1S/C11H11F2IO3/c1-3-16-7-5-6(11(15)17-4-2)8(12)9(13)10(7)14/h5H,3-4H2,1-2H3
InChIKeySPGHSYNNAJYTBL-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.11
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
ethyl 2-fluoro-5-iodo-3-methoxybenzoate
CID 164891233
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate
CID 164893368
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate
CID 90422988
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 4-fluoro-6-iodopyridine-3-carboxylate
CID 131189599
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate?
The IUPAC name of ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate (CID 121456257) is ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate.
What is the SMILES notation for ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate?
The canonical SMILES for ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate is CCOC(=O)c1cc(OCC)c(I)c(F)c1F.
What is the InChIKey of ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate?
The InChIKey is SPGHSYNNAJYTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2IO3/c1-3-16-7-5-6(11(15)17-4-2)8(12)9(13)10(7)14/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate?
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate has a molecular weight of 356.11 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate is sourced from PubChem (CID 121456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).