ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate

C17H13F2IO4 — CID 11442200

IUPACethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1OC(C)=O
InChIInChI=1S/C17H13F2IO4/c1-3-23-17(22)13-6-10(7-15(20)16(13)24-9(2)21)12-5-4-11(18)8-14(12)19/h4-8H,3H2,1-2H3
InChIKeyLOCYPQKAWXCOPC-UHFFFAOYSA-N
MW446.19 g/mol
LogP4.34
Rot. Bonds4

About ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate

ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate (PubChem CID 11442200) has the molecular formula C17H13F2IO4 and a molecular weight of 446.19 g/mol. Its IUPAC name is ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate
PubChem CID11442200
Molecular FormulaC17H13F2IO4
Molecular Weight446.19 g/mol
Exact Mass445.98
IUPAC Nameethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1OC(C)=O
InChIInChI=1S/C17H13F2IO4/c1-3-23-17(22)13-6-10(7-15(20)16(13)24-9(2)21)12-5-4-11(18)8-14(12)19/h4-8H,3H2,1-2H3
InChIKeyLOCYPQKAWXCOPC-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate?
The IUPAC name of ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate (CID 11442200) is ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate.
What is the SMILES notation for ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate?
The canonical SMILES for ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate is CCOC(=O)c1cc(-c2ccc(F)cc2F)cc(I)c1OC(C)=O.
What is the InChIKey of ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate?
The InChIKey is LOCYPQKAWXCOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2IO4/c1-3-23-17(22)13-6-10(7-15(20)16(13)24-9(2)21)12-5-4-11(18)8-14(12)19/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate?
ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate has a molecular weight of 446.19 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-5-(2,4-difluorophenyl)-3-iodobenzoate is sourced from PubChem (CID 11442200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).