trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

C32H34F2O5 — CID 146504926

IUPACtrans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1c(F)cc(F)c2c1CC[C@H]2Oc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C32H34F2O5/c1-17-13-21(38-12-11-32(3,4)37)14-18(2)28(17)30-22-9-10-27(29(22)25(33)16-26(30)34)39-20-7-5-19(6-8-20)23-15-24(23)31(35)36/h5-8,13-14,16,23-24,27,37H,9-12,15H2,1-4H3,(H,35,36)/t23-,24+,27-/m1/s1
InChIKeyZEZWOQVCOKSMBP-ONBPZOJHSA-N
MW536.62 g/mol
LogP7.04
Rot. Bonds9

About trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 146504926) has the molecular formula C32H34F2O5 and a molecular weight of 536.62 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID146504926
Molecular FormulaC32H34F2O5
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Nametrans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1c(F)cc(F)c2c1CC[C@H]2Oc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C32H34F2O5/c1-17-13-21(38-12-11-32(3,4)37)14-18(2)28(17)30-22-9-10-27(29(22)25(33)16-26(30)34)39-20-7-5-19(6-8-20)23-15-24(23)31(35)36/h5-8,13-14,16,23-24,27,37H,9-12,15H2,1-4H3,(H,35,36)/t23-,24+,27-/m1/s1
InChIKeyZEZWOQVCOKSMBP-ONBPZOJHSA-N
XLogP7.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 126626764
trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-(4-hydroxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate;trans-ethyl (1S,2S)-2-[4-[[(1R)-5-cyano-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 157495135
trans-(1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 72700049
ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 169493680
2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 123186338
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 126626895
trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 118099632
4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid
CID 118093746
trans-(1S,2S)-2-[4-[[4-(3-cyano-2-methylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 142357556
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 118099585
1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
CID 139322361
trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 118099622

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 146504926) is trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1c(F)cc(F)c2c1CC[C@H]2Oc1ccc([C@H]2C[C@@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZEZWOQVCOKSMBP-ONBPZOJHSA-N. The full InChI is InChI=1S/C32H34F2O5/c1-17-13-21(38-12-11-32(3,4)37)14-18(2)28(17)30-22-9-10-27(29(22)25(33)16-26(30)34)39-20-7-5-19(6-8-20)23-15-24(23)31(35)36/h5-8,13-14,16,23-24,27,37H,9-12,15H2,1-4H3,(H,35,36)/t23-,24+,27-/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 536.62 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[[(1R)-5,7-difluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146504926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).