2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate

C43H50N8O8 — CID 158607632

IUPAC2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)Oc1n[nH]c(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2)n1.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OC(C)C)n[nH]3)cc2)cn1
InChIInChI=1S/C22H26N4O4.C21H24N4O4/c1-14(2)30-21-24-19(25-26-21)16-8-6-15(7-9-16)17-10-11-18(23-12-17)29-13-22(3,4)20(27)28-5;1-13(2)29-20-23-18(24-25-20)15-7-5-14(6-8-15)16-9-10-17(22-11-16)28-12-21(3,4)19(26)27/h6-12,14H,13H2,1-5H3,(H,24,25,26);5-11,13H,12H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyHWKVZGZLMIVVSB-UHFFFAOYSA-N
MW806.92 g/mol
LogP7.71
Rot. Bonds16

About 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate

2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 158607632) has the molecular formula C43H50N8O8 and a molecular weight of 806.92 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID158607632
Molecular FormulaC43H50N8O8
Molecular Weight806.92 g/mol
Exact Mass806.38
IUPAC Name2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)Oc1n[nH]c(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2)n1.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OC(C)C)n[nH]3)cc2)cn1
InChIInChI=1S/C22H26N4O4.C21H24N4O4/c1-14(2)30-21-24-19(25-26-21)16-8-6-15(7-9-16)17-10-11-18(23-12-17)29-13-22(3,4)20(27)28-5;1-13(2)29-20-23-18(24-25-20)15-7-5-14(6-8-15)16-9-10-17(22-11-16)28-12-21(3,4)19(26)27/h6-12,14H,13H2,1-5H3,(H,24,25,26);5-11,13H,12H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyHWKVZGZLMIVVSB-UHFFFAOYSA-N
XLogP7.71
TPSA209.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-[3-chloro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118030498
methyl 3-[[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 118030611
methyl 3-[[5-(5-ethynyl-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 123491923
4-(6-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 67256782
methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
CID 118030649
3-[[5-[6-(5-cyano-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118030420
2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
CID 72945047
3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 3299470
methyl 3-[[5-[3-chloro-4-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 123526232
methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 138690902
6-bromopyridine-3-carbonitrile;methyl 3-[[5-(5-cyano-2-pyridinyl)-2-pyridinyl]oxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate
CID 160576035
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)oxy]acetic acid
CID 91673231

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate (CID 158607632) is 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate is CC(C)Oc1n[nH]c(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2)n1.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OC(C)C)n[nH]3)cc2)cn1.
What is the InChIKey of 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is HWKVZGZLMIVVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4.C21H24N4O4/c1-14(2)30-21-24-19(25-26-21)16-8-6-15(7-9-16)17-10-11-18(23-12-17)29-13-22(3,4)20(27)28-5;1-13(2)29-20-23-18(24-25-20)15-7-5-14(6-8-15)16-9-10-17(22-11-16)28-12-21(3,4)19(26)27/h6-12,14H,13H2,1-5H3,(H,24,25,26);5-11,13H,12H2,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate?
2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 806.92 g/mol, XLogP of 7.71, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 158607632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).