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

C34H39FO4 — CID 58379712

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CC[C@@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c([C@H](OC)C(C)(C)C)c3)cc12
InChIInChI=1S/C34H39FO4/c1-21-7-12-30(35)26(17-21)25-11-8-22(18-27(25)31(37-5)33(2,3)4)20-39-24-10-9-23-13-15-34(29(23)19-24)16-14-28(34)32(36)38-6/h7-12,17-19,28,31H,13-16,20H2,1-6H3/t28-,31+,34+/m1/s1
InChIKeyHVSJKJNKJNZDTM-HFFCRWFYSA-N
MW530.68 g/mol
LogP7.88
Rot. Bonds7

About 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

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 (PubChem CID 58379712) has the molecular formula C34H39FO4 and a molecular weight of 530.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID58379712
Molecular FormulaC34H39FO4
Molecular Weight530.68 g/mol
Exact Mass530.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CC[C@@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c([C@H](OC)C(C)(C)C)c3)cc12
InChIInChI=1S/C34H39FO4/c1-21-7-12-30(35)26(17-21)25-11-8-22(18-27(25)31(37-5)33(2,3)4)20-39-24-10-9-23-13-15-34(29(23)19-24)16-14-28(34)32(36)38-6/h7-12,17-19,28,31H,13-16,20H2,1-6H3/t28-,31+,34+/m1/s1
InChIKeyHVSJKJNKJNZDTM-HFFCRWFYSA-N
XLogP7.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(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
(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'-carboxylic acid
CID 67361032
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-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
CID 88914926
methyl (1'S,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (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'-carboxylate;methyl (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'-carboxylate;methyl (1'S,4S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'S,4R)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4R)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;molecular hydrogen
CID 157415142
2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
CID 70970436
(1'R,4R)-6-[[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 158193967
6-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 77445312
(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
(1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379834
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CC[C@@]12CCc1ccc(OCc3ccc(-c4cc(C)ccc4F)c([C@H](OC)C(C)(C)C)c3)cc12.
What is the InChIKey of 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?
The InChIKey is HVSJKJNKJNZDTM-HFFCRWFYSA-N. The full InChI is InChI=1S/C34H39FO4/c1-21-7-12-30(35)26(17-21)25-11-8-22(18-27(25)31(37-5)33(2,3)4)20-39-24-10-9-23-13-15-34(29(23)19-24)16-14-28(34)32(36)38-6/h7-12,17-19,28,31H,13-16,20H2,1-6H3/t28-,31+,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 530.68 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58379712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).