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

C31H31FO5 — CID 72700049

IUPACtrans-(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
SMILESCc1cc(O[C@@H]2CCOC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C31H31FO5/c1-17-13-22(36-21-11-12-35-16-21)14-18(2)29(17)23-7-9-27(32)30-24(23)8-10-28(30)37-20-5-3-19(4-6-20)25-15-26(25)31(33)34/h3-7,9,13-14,21,25-26,28H,8,10-12,15-16H2,1-2H3,(H,33,34)/t21-,25-,26+,28-/m1/s1
InChIKeyVHMFKIGLJSOWEH-KMPNZYKUSA-N
MW502.58 g/mol
LogP6.53
Rot. Bonds7

About 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

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 (PubChem CID 72700049) has the molecular formula C31H31FO5 and a molecular weight of 502.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID72700049
Molecular FormulaC31H31FO5
Molecular Weight502.58 g/mol
Exact Mass502.22
IUPAC Nametrans-(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
SMILESCc1cc(O[C@@H]2CCOC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C31H31FO5/c1-17-13-22(36-21-11-12-35-16-21)14-18(2)29(17)23-7-9-27(32)30-24(23)8-10-28(30)37-20-5-3-19(4-6-20)25-15-26(25)31(33)34/h3-7,9,13-14,21,25-26,28H,8,10-12,15-16H2,1-2H3,(H,33,34)/t21-,25-,26+,28-/m1/s1
InChIKeyVHMFKIGLJSOWEH-KMPNZYKUSA-N
XLogP6.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

DS-1558
CID 45107312
(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
2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10004438
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-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110420
2-[(1S)-5-[3-(4-ethoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110421
2-[(1S)-5-[3-(4-phenylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110422
2-[(1S)-5-[3-(3,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110423
2-[(1S)-5-[3-(2,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110424
2-[(1S)-5-[3-(2-methoxy-4-methylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110426

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O[C@@H]2CCOC2)cc(C)c1-c1ccc(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)-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?
The InChIKey is VHMFKIGLJSOWEH-KMPNZYKUSA-N. The full InChI is InChI=1S/C31H31FO5/c1-17-13-22(36-21-11-12-35-16-21)14-18(2)29(17)23-7-9-27(32)30-24(23)8-10-28(30)37-20-5-3-19(4-6-20)25-15-26(25)31(33)34/h3-7,9,13-14,21,25-26,28H,8,10-12,15-16H2,1-2H3,(H,33,34)/t21-,25-,26+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 502.58 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72700049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).