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

C35H37FO3 — CID 58380243

IUPACethyl (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
SMILESCCOC(=O)[C@H]1C[C@@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c(C4=CCCC4(C)C)c3)cc12
InChIInChI=1S/C35H37FO3/c1-5-38-33(37)31-20-35(31)16-14-24-10-11-25(19-30(24)35)39-21-23-9-12-26(28-17-22(2)8-13-32(28)36)27(18-23)29-7-6-15-34(29,3)4/h7-13,17-19,31H,5-6,14-16,20-21H2,1-4H3/t31-,35-/m1/s1
InChIKeyJTLNOFPDAHFBRV-CYEXUTLASA-N
MW524.68 g/mol
LogP8.35
Rot. Bonds7

About 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

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 (PubChem CID 58380243) has the molecular formula C35H37FO3 and a molecular weight of 524.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID58380243
Molecular FormulaC35H37FO3
Molecular Weight524.68 g/mol
Exact Mass524.27
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1C[C@@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c(C4=CCCC4(C)C)c3)cc12
InChIInChI=1S/C35H37FO3/c1-5-38-33(37)31-20-35(31)16-14-24-10-11-25(19-30(24)35)39-21-23-9-12-26(28-17-22(2)8-13-32(28)36)27(18-23)29-7-6-15-34(29,3)4/h7-13,17-19,31H,5-6,14-16,20-21H2,1-4H3/t31-,35-/m1/s1
InChIKeyJTLNOFPDAHFBRV-CYEXUTLASA-N
XLogP8.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
(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'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379848
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
amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
CID 70901383
(1'R,4S)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-2-methyl-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-1'-carboxylic acid
CID 58380216
methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 67359986
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,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
CID 88914940
(1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid
CID 149284977
(1'R,3'S,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977426
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1C[C@@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c(C4=CCCC4(C)C)c3)cc12.
What is the InChIKey of 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?
The InChIKey is JTLNOFPDAHFBRV-CYEXUTLASA-N. The full InChI is InChI=1S/C35H37FO3/c1-5-38-33(37)31-20-35(31)16-14-24-10-11-25(19-30(24)35)39-21-23-9-12-26(28-17-22(2)8-13-32(28)36)27(18-23)29-7-6-15-34(29,3)4/h7-13,17-19,31H,5-6,14-16,20-21H2,1-4H3/t31-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 524.68 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58380243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).