ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate

C34H37FO5 — CID 76771743

IUPACethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)C1CC12CCc1ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4(OC)CCCC4)c3)cc12
InChIInChI=1S/C34H37FO5/c1-4-39-32(36)30-20-33(30)16-13-23-8-9-25(19-28(23)33)40-21-22-7-11-26(27-18-24(37-2)10-12-31(27)35)29(17-22)34(38-3)14-5-6-15-34/h7-12,17-19,30H,4-6,13-16,20-21H2,1-3H3
InChIKeyKBBGNJFEOMCQEN-UHFFFAOYSA-N
MW544.66 g/mol
LogP7.26
Rot. Bonds9

About ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate

ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 76771743) has the molecular formula C34H37FO5 and a molecular weight of 544.66 g/mol. Its IUPAC name is ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
PubChem CID76771743
Molecular FormulaC34H37FO5
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC Nameethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)C1CC12CCc1ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4(OC)CCCC4)c3)cc12
InChIInChI=1S/C34H37FO5/c1-4-39-32(36)30-20-33(30)16-13-23-8-9-25(19-28(23)33)40-21-22-7-11-26(27-18-24(37-2)10-12-31(27)35)29(17-22)34(38-3)14-5-6-15-34/h7-12,17-19,30H,4-6,13-16,20-21H2,1-3H3
InChIKeyKBBGNJFEOMCQEN-UHFFFAOYSA-N
XLogP7.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 75112790
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,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'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
(1'S,3R)-5-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 45377308
(1'R,3R)-5-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[1-(methoxymethyl)cyclopentyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 58380136
methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 76548484
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
5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771693
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
methyl (1'R,4R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 67362109
ethyl (1'R,3R)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379899

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate (CID 76771743) is ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)C1CC12CCc1ccc(OCc3ccc(-c4cc(OC)ccc4F)c(C4(OC)CCCC4)c3)cc12.
What is the InChIKey of ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is KBBGNJFEOMCQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FO5/c1-4-39-32(36)30-20-33(30)16-13-23-8-9-25(19-28(23)33)40-21-22-7-11-26(27-18-24(37-2)10-12-31(27)35)29(17-22)34(38-3)14-5-6-15-34/h7-12,17-19,30H,4-6,13-16,20-21H2,1-3H3.
What are the key properties of ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate?
ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxycyclopentyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 76771743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).