ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C26H19F2NO4 — CID 153279641

IUPACethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILES[C-]#[N+]c1cc(F)cc(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)c1F
InChIInChI=1S/C26H19F2NO4/c1-3-31-24(30)12-17-6-4-5-7-23(17)33-15-16-10-18-8-9-32-26(18)21(11-16)20-13-19(27)14-22(29-2)25(20)28/h4-11,13-14H,3,12,15H2,1H3
InChIKeyIEQJZWYPTNPYOH-UHFFFAOYSA-N
MW447.44 g/mol
LogP6.61
Rot. Bonds7

About ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 153279641) has the molecular formula C26H19F2NO4 and a molecular weight of 447.44 g/mol. Its IUPAC name is ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID153279641
Molecular FormulaC26H19F2NO4
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Nameethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILES[C-]#[N+]c1cc(F)cc(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)c1F
InChIInChI=1S/C26H19F2NO4/c1-3-31-24(30)12-17-6-4-5-7-23(17)33-15-16-10-18-8-9-32-26(18)21(11-16)20-13-19(27)14-22(29-2)25(20)28/h4-11,13-14H,3,12,15H2,1H3
InChIKeyIEQJZWYPTNPYOH-UHFFFAOYSA-N
XLogP6.61
TPSA53.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 153279641) is ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is [C-]#[N+]c1cc(F)cc(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)c1F.
What is the InChIKey of ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is IEQJZWYPTNPYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2NO4/c1-3-31-24(30)12-17-6-4-5-7-23(17)33-15-16-10-18-8-9-32-26(18)21(11-16)20-13-19(27)14-22(29-2)25(20)28/h4-11,13-14H,3,12,15H2,1H3.
What are the key properties of ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 447.44 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-(2,5-difluoro-3-isocyanophenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 153279641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).