2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol

C51H52O4 — CID 140828997

IUPAC2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol
SMILESCc1ccc(O[C@H](C)C[C@H](C)Oc2ccc(C)cc2-c2cc(C)cc(C3CCc4ccccc43)c2O)c(-c2cc(C)cc(C3CCc4ccccc43)c2O)c1
InChIInChI=1S/C51H52O4/c1-30-15-21-48(42(23-30)46-27-32(3)25-44(50(46)52)40-19-17-36-11-7-9-13-38(36)40)54-34(5)29-35(6)55-49-22-16-31(2)24-43(49)47-28-33(4)26-45(51(47)53)41-20-18-37-12-8-10-14-39(37)41/h7-16,21-28,34-35,40-41,52-53H,17-20,29H2,1-6H3/t34-,35+,40?,41?
InChIKeyWMGLHDXJTMUECJ-AIQFVPJJSA-N
MW728.97 g/mol
LogP12.45
Rot. Bonds10

About 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol

2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol (PubChem CID 140828997) has the molecular formula C51H52O4 and a molecular weight of 728.97 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol
PubChem CID140828997
Molecular FormulaC51H52O4
Molecular Weight728.97 g/mol
Exact Mass728.39
IUPAC Name2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol
SMILESCc1ccc(O[C@H](C)C[C@H](C)Oc2ccc(C)cc2-c2cc(C)cc(C3CCc4ccccc43)c2O)c(-c2cc(C)cc(C3CCc4ccccc43)c2O)c1
InChIInChI=1S/C51H52O4/c1-30-15-21-48(42(23-30)46-27-32(3)25-44(50(46)52)40-19-17-36-11-7-9-13-38(36)40)54-34(5)29-35(6)55-49-22-16-31(2)24-43(49)47-28-33(4)26-45(51(47)53)41-20-18-37-12-8-10-14-39(37)41/h7-16,21-28,34-35,40-41,52-53H,17-20,29H2,1-6H3/t34-,35+,40?,41?
InChIKeyWMGLHDXJTMUECJ-AIQFVPJJSA-N
XLogP12.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.97
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol with MolForge

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Related Compounds

2-anthracen-9-yl-6-[2-[(2S,4R)-4-[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]pentan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;carbanide;2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-(9H-fluoren-9-yl)-6-[2-[(2R,4S)-4-[2-[3-(9H-fluoren-9-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol;2-[5-fluoro-2-[(2R,4S)-4-[4-fluoro-2-(2-hydroxy-5-methyl-3-phenanthren-9-ylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methyl-6-phenanthren-9-ylphenol;tetrakis(zirconium(2+))
CID 158825045
2-[(1R)-2,3-dihydro-1H-inden-1-yl]phenol
CID 86317176
2-[(1R)-6-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 140712075
2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-[2-[(2R)-4-[2-[3-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-hydroxy-5-methylphenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
CID 58649365
1-bromo-2-[4-(2-bromophenoxy)pentan-2-yloxy]benzene;2-[2-[(2S,4S)-4-[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol;iodomethane;methane;9-[2-(methoxymethoxy)-3-[2-[(2S,4S)-4-[2-[2-(methoxymethoxy)-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-5-methylphenyl]-1,2,3,4,5,6,7,8-octahydroanthracene;bis(9-[2-(methoxymethoxy)-5-methylphenyl]-1,2,3,4,5,6,7,8-octahydroanthracene)
CID 159613218
2-(2,3-dihydro-1H-inden-1-yl)-6-fluorophenol
CID 173126795
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
CID 91416064
(1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene
CID 10475823
2-[3-[(2R,4R)-4-[[2-[2-hydroxy-5-methyl-3-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]oxy-2-pyridinyl]-4-methyl-6-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenol
CID 153090219
2-methyl-6-(1,2,3,4-tetrahydronaphthalen-1-yl)phenol
CID 13136042
2,4-bis(2,3-dihydro-1H-inden-1-yl)-6-methylbenzene-1,3-diamine
CID 14401683
9-methyl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene
CID 144612902

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol (CID 140828997) is 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol is Cc1ccc(O[C@H](C)C[C@H](C)Oc2ccc(C)cc2-c2cc(C)cc(C3CCc4ccccc43)c2O)c(-c2cc(C)cc(C3CCc4ccccc43)c2O)c1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol?
The InChIKey is WMGLHDXJTMUECJ-AIQFVPJJSA-N. The full InChI is InChI=1S/C51H52O4/c1-30-15-21-48(42(23-30)46-27-32(3)25-44(50(46)52)40-19-17-36-11-7-9-13-38(36)40)54-34(5)29-35(6)55-49-22-16-31(2)24-43(49)47-28-33(4)26-45(51(47)53)41-20-18-37-12-8-10-14-39(37)41/h7-16,21-28,34-35,40-41,52-53H,17-20,29H2,1-6H3/t34-,35+,40?,41?.
What are the key properties of 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol?
2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol has a molecular weight of 728.97 g/mol, XLogP of 12.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-yl)-6-[2-[(2R,4S)-4-[2-[3-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-5-methylphenyl]-4-methylphenoxy]pentan-2-yl]oxy-5-methylphenyl]-4-methylphenol is sourced from PubChem (CID 140828997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).