(2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid

C31H30F2N2O3 — CID 142856093

IUPAC(2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
SMILESCc1nc(-c2cccc(-c3ccc(F)cc3F)c2)n(C)c1CCOc1ccc2c(c1)CC[C@H]2[C@H](C)C(=O)O
InChIInChI=1S/C31H30F2N2O3/c1-18(31(36)37)25-10-7-21-16-24(9-12-26(21)25)38-14-13-29-19(2)34-30(35(29)3)22-6-4-5-20(15-22)27-11-8-23(32)17-28(27)33/h4-6,8-9,11-12,15-18,25H,7,10,13-14H2,1-3H3,(H,36,37)/t18-,25-/m0/s1
InChIKeyGQAZTJMWIQVCQX-BVZFJXPGSA-N
MW516.59 g/mol
LogP6.71
Rot. Bonds8

About (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid

(2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid (PubChem CID 142856093) has the molecular formula C31H30F2N2O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
PubChem CID142856093
Molecular FormulaC31H30F2N2O3
Molecular Weight516.59 g/mol
Exact Mass516.22
IUPAC Name(2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
SMILESCc1nc(-c2cccc(-c3ccc(F)cc3F)c2)n(C)c1CCOc1ccc2c(c1)CC[C@H]2[C@H](C)C(=O)O
InChIInChI=1S/C31H30F2N2O3/c1-18(31(36)37)25-10-7-21-16-24(9-12-26(21)25)38-14-13-29-19(2)34-30(35(29)3)22-6-4-5-20(15-22)27-11-8-23(32)17-28(27)33/h4-6,8-9,11-12,15-18,25H,7,10,13-14H2,1-3H3,(H,36,37)/t18-,25-/m0/s1
InChIKeyGQAZTJMWIQVCQX-BVZFJXPGSA-N
XLogP6.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid (CID 142856093) is (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid is Cc1nc(-c2cccc(-c3ccc(F)cc3F)c2)n(C)c1CCOc1ccc2c(c1)CC[C@H]2[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?
The InChIKey is GQAZTJMWIQVCQX-BVZFJXPGSA-N. The full InChI is InChI=1S/C31H30F2N2O3/c1-18(31(36)37)25-10-7-21-16-24(9-12-26(21)25)38-14-13-29-19(2)34-30(35(29)3)22-6-4-5-20(15-22)27-11-8-23(32)17-28(27)33/h4-6,8-9,11-12,15-18,25H,7,10,13-14H2,1-3H3,(H,36,37)/t18-,25-/m0/s1.
What are the key properties of (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?
(2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid has a molecular weight of 516.59 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-5-[2-[2-[3-(2,4-difluorophenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid is sourced from PubChem (CID 142856093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).