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

C31H32N2O4 — CID 142856255

IUPAC2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1ccc(-c2ccc(-c3nc(C)c(CCOc4ccc5c(c4)CC[C@H]5CC(=O)O)n3C)cc2)cc1
InChIInChI=1S/C31H32N2O4/c1-20-29(16-17-37-27-14-15-28-24(18-27)8-9-25(28)19-30(34)35)33(2)31(32-20)23-6-4-21(5-7-23)22-10-12-26(36-3)13-11-22/h4-7,10-15,18,25H,8-9,16-17,19H2,1-3H3,(H,34,35)/t25-/m0/s1
InChIKeyRMHINANZJJONQB-VWLOTQADSA-N
MW496.61 g/mol
LogP6.20
Rot. Bonds9

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

2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 142856255) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID142856255
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1ccc(-c2ccc(-c3nc(C)c(CCOc4ccc5c(c4)CC[C@H]5CC(=O)O)n3C)cc2)cc1
InChIInChI=1S/C31H32N2O4/c1-20-29(16-17-37-27-14-15-28-24(18-27)8-9-25(28)19-30(34)35)33(2)31(32-20)23-6-4-21(5-7-23)22-10-12-26(36-3)13-11-22/h4-7,10-15,18,25H,8-9,16-17,19H2,1-3H3,(H,34,35)/t25-/m0/s1
InChIKeyRMHINANZJJONQB-VWLOTQADSA-N
XLogP6.20
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 142856255) is 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1ccc(-c2ccc(-c3nc(C)c(CCOc4ccc5c(c4)CC[C@H]5CC(=O)O)n3C)cc2)cc1.
What is the InChIKey of 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is RMHINANZJJONQB-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-20-29(16-17-37-27-14-15-28-24(18-27)8-9-25(28)19-30(34)35)33(2)31(32-20)23-6-4-21(5-7-23)22-10-12-26(36-3)13-11-22/h4-7,10-15,18,25H,8-9,16-17,19H2,1-3H3,(H,34,35)/t25-/m0/s1.
What are the key properties of 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 496.61 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[2-[2-[4-(4-methoxyphenyl)phenyl]-3,5-dimethylimidazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 142856255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).