(3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid

C27H25F3O3 — CID 70954149

IUPAC(3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(OC2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)cc1
InChIInChI=1S/C27H25F3O3/c1-2-17(16-26(31)32)18-7-12-23(13-8-18)33-25-14-9-20-3-4-21(15-24(20)25)19-5-10-22(11-6-19)27(28,29)30/h3-8,10-13,15,17,25H,2,9,14,16H2,1H3,(H,31,32)/t17-,25?/m0/s1
InChIKeyUJQNENGGBROQAH-LFUZPPSTSA-N
MW454.49 g/mol
LogP7.41
Rot. Bonds7

About (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid

(3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid (PubChem CID 70954149) has the molecular formula C27H25F3O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
PubChem CID70954149
Molecular FormulaC27H25F3O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name(3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(OC2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)cc1
InChIInChI=1S/C27H25F3O3/c1-2-17(16-26(31)32)18-7-12-23(13-8-18)33-25-14-9-20-3-4-21(15-24(20)25)19-5-10-22(11-6-19)27(28,29)30/h3-8,10-13,15,17,25H,2,9,14,16H2,1H3,(H,31,32)/t17-,25?/m0/s1
InChIKeyUJQNENGGBROQAH-LFUZPPSTSA-N
XLogP7.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid with MolForge

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Related Compounds

Estradiol Acetate
CID 9818306
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
Tug-891
CID 57522038
(3R)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]pentanoic acid
CID 57705851
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
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
2-[(1S)-5-[3-(4-phenylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110422

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid (CID 70954149) is (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1ccc(OC2CCc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)cc1.
What is the InChIKey of (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid?
The InChIKey is UJQNENGGBROQAH-LFUZPPSTSA-N. The full InChI is InChI=1S/C27H25F3O3/c1-2-17(16-26(31)32)18-7-12-23(13-8-18)33-25-14-9-20-3-4-21(15-24(20)25)19-5-10-22(11-6-19)27(28,29)30/h3-8,10-13,15,17,25H,2,9,14,16H2,1H3,(H,31,32)/t17-,25?/m0/s1.
What are the key properties of (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid?
(3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid has a molecular weight of 454.49 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid is sourced from PubChem (CID 70954149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).