ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate

C32H35FO3 — CID 58379848

IUPACethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12CCc1ccc(OCc3ccc(C(C)(C)C)c(-c4cc(C)ccc4F)c3)cc12
InChIInChI=1S/C32H35FO3/c1-6-35-30(34)28-18-32(28)14-13-22-9-10-23(17-27(22)32)36-19-21-8-11-26(31(3,4)5)24(16-21)25-15-20(2)7-12-29(25)33/h7-12,15-17,28H,6,13-14,18-19H2,1-5H3/t28-,32+/m1/s1
InChIKeyIASHAUCYERHNRS-NSJVFKKDSA-N
MW486.63 g/mol
LogP7.44
Rot. Bonds6

About ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate

ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 58379848) has the molecular formula C32H35FO3 and a molecular weight of 486.63 g/mol. Its IUPAC name is ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
PubChem CID58379848
Molecular FormulaC32H35FO3
Molecular Weight486.63 g/mol
Exact Mass486.26
IUPAC Nameethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12CCc1ccc(OCc3ccc(C(C)(C)C)c(-c4cc(C)ccc4F)c3)cc12
InChIInChI=1S/C32H35FO3/c1-6-35-30(34)28-18-32(28)14-13-22-9-10-23(17-27(22)32)36-19-21-8-11-26(31(3,4)5)24(16-21)25-15-20(2)7-12-29(25)33/h7-12,15-17,28H,6,13-14,18-19H2,1-5H3/t28-,32+/m1/s1
InChIKeyIASHAUCYERHNRS-NSJVFKKDSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate with MolForge

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Related Compounds

ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379702
ethyl (1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58380243
ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 76771743
(1'R,4R)-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379793
methyl (1'S,3R)-5-[[4-(2-fluoro-5-methylphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
CID 58379712
(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
CID 58380050
methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
CID 58379817
ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499210
(1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
CID 58380260
ethyl (1'R,3R)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379899
(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 58380374
(1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 58380027

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate (CID 58379848) is ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1C[C@]12CCc1ccc(OCc3ccc(C(C)(C)C)c(-c4cc(C)ccc4F)c3)cc12.
What is the InChIKey of ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is IASHAUCYERHNRS-NSJVFKKDSA-N. The full InChI is InChI=1S/C32H35FO3/c1-6-35-30(34)28-18-32(28)14-13-22-9-10-23(17-27(22)32)36-19-21-8-11-26(31(3,4)5)24(16-21)25-15-20(2)7-12-29(25)33/h7-12,15-17,28H,6,13-14,18-19H2,1-5H3/t28-,32+/m1/s1.
What are the key properties of ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 58379848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).