ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate

C24H27BrO3 — CID 170558940

IUPACethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OC1CC2(CCCCC2)c2ccc(Br)cc21
InChIInChI=1S/C24H27BrO3/c1-2-27-23(26)14-17-8-4-5-9-21(17)28-22-16-24(12-6-3-7-13-24)20-11-10-18(25)15-19(20)22/h4-5,8-11,15,22H,2-3,6-7,12-14,16H2,1H3
InChIKeyFICOCFNCKVGMHQ-UHFFFAOYSA-N
MW443.38 g/mol
LogP6.28
Rot. Bonds5

About ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate

ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate (PubChem CID 170558940) has the molecular formula C24H27BrO3 and a molecular weight of 443.38 g/mol. Its IUPAC name is ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate
PubChem CID170558940
Molecular FormulaC24H27BrO3
Molecular Weight443.38 g/mol
Exact Mass442.11
IUPAC Nameethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OC1CC2(CCCCC2)c2ccc(Br)cc21
InChIInChI=1S/C24H27BrO3/c1-2-27-23(26)14-17-8-4-5-9-21(17)28-22-16-24(12-6-3-7-13-24)20-11-10-18(25)15-19(20)22/h4-5,8-11,15,22H,2-3,6-7,12-14,16H2,1H3
InChIKeyFICOCFNCKVGMHQ-UHFFFAOYSA-N
XLogP6.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate (CID 170558940) is ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate is CCOC(=O)Cc1ccccc1OC1CC2(CCCCC2)c2ccc(Br)cc21.
What is the InChIKey of ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate?
The InChIKey is FICOCFNCKVGMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrO3/c1-2-27-23(26)14-17-8-4-5-9-21(17)28-22-16-24(12-6-3-7-13-24)20-11-10-18(25)15-19(20)22/h4-5,8-11,15,22H,2-3,6-7,12-14,16H2,1H3.
What are the key properties of ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate?
ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate has a molecular weight of 443.38 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate is sourced from PubChem (CID 170558940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).