methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate

C28H27F3O4 — CID 70954136

IUPACmethyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate
SMILESCC[C@H](CC(=O)OC)c1ccc(OC2CCc3cc(-c4cccc(OC(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C28H27F3O4/c1-3-18(17-27(32)33-2)19-7-11-23(12-8-19)34-26-14-10-22-15-21(9-13-25(22)26)20-5-4-6-24(16-20)35-28(29,30)31/h4-9,11-13,15-16,18,26H,3,10,14,17H2,1-2H3/t18-,26?/m1/s1
InChIKeyOZUWVHGKPGMMAZ-QOBPCVTDSA-N
MW484.51 g/mol
LogP7.38
Rot. Bonds8

About methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate

methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate (PubChem CID 70954136) has the molecular formula C28H27F3O4 and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate
PubChem CID70954136
Molecular FormulaC28H27F3O4
Molecular Weight484.51 g/mol
Exact Mass484.19
IUPAC Namemethyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate
SMILESCC[C@H](CC(=O)OC)c1ccc(OC2CCc3cc(-c4cccc(OC(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C28H27F3O4/c1-3-18(17-27(32)33-2)19-7-11-23(12-8-19)34-26-14-10-22-15-21(9-13-25(22)26)20-5-4-6-24(16-20)35-28(29,30)31/h4-9,11-13,15-16,18,26H,3,10,14,17H2,1-2H3/t18-,26?/m1/s1
InChIKeyOZUWVHGKPGMMAZ-QOBPCVTDSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate with MolForge

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Related Compounds

Estradiol Dipropionate
CID 8225
Estrone acetate
CID 92846
DS-1558
CID 45107312
Amg-837
CID 46854655
(S)-3-Cyclopropyl-3-(3-((2-(5,5-dimethylcyclopent-1-en-1-yl)-2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)methoxy)phenyl)propanoic acid
CID 57706778
Estradiol, diheptanoate
CID 165688
CID 45254027
CID 45254027
(3R)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid
CID 57705851
17-Oxo-1,3,5(10)-triene-3,16alpha-diol diacetate
CID 102046
Estradiol, diacetate
CID 66431
2-[(1S)-5-{3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10455681
2-[(1S)-5-(3-phenoxypropoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110418

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate?
The IUPAC name of methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate (CID 70954136) is methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate.
What is the SMILES notation for methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate?
The canonical SMILES for methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate is CC[C@H](CC(=O)OC)c1ccc(OC2CCc3cc(-c4cccc(OC(F)(F)F)c4)ccc32)cc1.
What is the InChIKey of methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate?
The InChIKey is OZUWVHGKPGMMAZ-QOBPCVTDSA-N. The full InChI is InChI=1S/C28H27F3O4/c1-3-18(17-27(32)33-2)19-7-11-23(12-8-19)34-26-14-10-22-15-21(9-13-25(22)26)20-5-4-6-24(16-20)35-28(29,30)31/h4-9,11-13,15-16,18,26H,3,10,14,17H2,1-2H3/t18-,26?/m1/s1.
What are the key properties of methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate?
methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate has a molecular weight of 484.51 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoate is sourced from PubChem (CID 70954136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).