ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate

C21H16F3IO4 — CID 89323164

IUPACethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C2c3ccc(Oc4ccc(C(F)(F)F)cc4CI)cc3C(=O)[C@H]21
InChIInChI=1S/C21H16F3IO4/c1-2-28-20(27)18-16-13-5-4-12(8-14(13)19(26)17(16)18)29-15-6-3-11(21(22,23)24)7-10(15)9-25/h3-8,16-18H,2,9H2,1H3/t16?,17-,18-/m1/s1
InChIKeyYJXZVTWNAHDXGT-UKKPGEIXSA-N
MW516.25 g/mol
LogP5.52
Rot. Bonds5

About ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate

ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate (PubChem CID 89323164) has the molecular formula C21H16F3IO4 and a molecular weight of 516.25 g/mol. Its IUPAC name is ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate
PubChem CID89323164
Molecular FormulaC21H16F3IO4
Molecular Weight516.25 g/mol
Exact Mass516.00
IUPAC Nameethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C2c3ccc(Oc4ccc(C(F)(F)F)cc4CI)cc3C(=O)[C@H]21
InChIInChI=1S/C21H16F3IO4/c1-2-28-20(27)18-16-13-5-4-12(8-14(13)19(26)17(16)18)29-15-6-3-11(21(22,23)24)7-10(15)9-25/h3-8,16-18H,2,9H2,1H3/t16?,17-,18-/m1/s1
InChIKeyYJXZVTWNAHDXGT-UKKPGEIXSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.25
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate?
The IUPAC name of ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate (CID 89323164) is ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate?
The canonical SMILES for ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate is CCOC(=O)[C@@H]1C2c3ccc(Oc4ccc(C(F)(F)F)cc4CI)cc3C(=O)[C@H]21.
What is the InChIKey of ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate?
The InChIKey is YJXZVTWNAHDXGT-UKKPGEIXSA-N. The full InChI is InChI=1S/C21H16F3IO4/c1-2-28-20(27)18-16-13-5-4-12(8-14(13)19(26)17(16)18)29-15-6-3-11(21(22,23)24)7-10(15)9-25/h3-8,16-18H,2,9H2,1H3/t16?,17-,18-/m1/s1.
What are the key properties of ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate?
ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate has a molecular weight of 516.25 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 89323164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).