ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

C20H17BrF2O3 — CID 118182821

IUPACethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4c(F)ccc(Br)c4F)ccc3[C@@H]21
InChIInChI=1S/C20H17BrF2O3/c1-2-25-20(24)18-13-8-10-7-11(3-4-12(10)17(13)18)26-9-14-16(22)6-5-15(21)19(14)23/h3-7,13,17-18H,2,8-9H2,1H3/t13-,17+,18+/m1/s1
InChIKeyPTPFHTNRFJPAQO-BVGQSLNGSA-N
MW423.25 g/mol
LogP4.76
Rot. Bonds5

About ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (PubChem CID 118182821) has the molecular formula C20H17BrF2O3 and a molecular weight of 423.25 g/mol. Its IUPAC name is ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
PubChem CID118182821
Molecular FormulaC20H17BrF2O3
Molecular Weight423.25 g/mol
Exact Mass422.03
IUPAC Nameethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4c(F)ccc(Br)c4F)ccc3[C@@H]21
InChIInChI=1S/C20H17BrF2O3/c1-2-25-20(24)18-13-8-10-7-11(3-4-12(10)17(13)18)26-9-14-16(22)6-5-15(21)19(14)23/h3-7,13,17-18H,2,8-9H2,1H3/t13-,17+,18+/m1/s1
InChIKeyPTPFHTNRFJPAQO-BVGQSLNGSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The IUPAC name of ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (CID 118182821) is ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The canonical SMILES for ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2Cc3cc(OCc4c(F)ccc(Br)c4F)ccc3[C@@H]21.
What is the InChIKey of ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The InChIKey is PTPFHTNRFJPAQO-BVGQSLNGSA-N. The full InChI is InChI=1S/C20H17BrF2O3/c1-2-25-20(24)18-13-8-10-7-11(3-4-12(10)17(13)18)26-9-14-16(22)6-5-15(21)19(14)23/h3-7,13,17-18H,2,8-9H2,1H3/t13-,17+,18+/m1/s1.
What are the key properties of ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate has a molecular weight of 423.25 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 118182821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).