5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid

C52H61N5O10 — CID 161090100

IUPAC5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1.COC(=O)c1cc(C(=O)O)cc(C(C)(C)C)c1.Cc1ccc(CC(=O)c2cc(CO)cc(C(C)(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H31N5O2.C13H16O4.C12H14O4/c1-17-7-8-19(12-26(34)21-9-20(16-33)10-22(13-21)27(3,4)5)11-25(17)32-15-24(29-30-32)23-14-28-31(6)18(23)2;1-13(2,3)10-6-8(11(14)15)5-9(7-10)12(16)17-4;1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h7-11,13-15,33H,12,16H2,1-6H3;5-7H,1-4H3,(H,14,15);4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyUHBCNYRKBHGNJP-UHFFFAOYSA-N
MW916.08 g/mol
LogP9.35
Rot. Bonds10

About 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid

5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid (PubChem CID 161090100) has the molecular formula C52H61N5O10 and a molecular weight of 916.08 g/mol. Its IUPAC name is 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid
PubChem CID161090100
Molecular FormulaC52H61N5O10
Molecular Weight916.08 g/mol
Exact Mass915.44
IUPAC Name5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1.COC(=O)c1cc(C(=O)O)cc(C(C)(C)C)c1.Cc1ccc(CC(=O)c2cc(CO)cc(C(C)(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H31N5O2.C13H16O4.C12H14O4/c1-17-7-8-19(12-26(34)21-9-20(16-33)10-22(13-21)27(3,4)5)11-25(17)32-15-24(29-30-32)23-14-28-31(6)18(23)2;1-13(2,3)10-6-8(11(14)15)5-9(7-10)12(16)17-4;1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h7-11,13-15,33H,12,16H2,1-6H3;5-7H,1-4H3,(H,14,15);4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyUHBCNYRKBHGNJP-UHFFFAOYSA-N
XLogP9.35
TPSA224.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.08
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid?
The IUPAC name of 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid (CID 161090100) is 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid is CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1.COC(=O)c1cc(C(=O)O)cc(C(C)(C)C)c1.Cc1ccc(CC(=O)c2cc(CO)cc(C(C)(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid?
The InChIKey is UHBCNYRKBHGNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C13H16O4.C12H14O4/c1-17-7-8-19(12-26(34)21-9-20(16-33)10-22(13-21)27(3,4)5)11-25(17)32-15-24(29-30-32)23-14-28-31(6)18(23)2;1-13(2,3)10-6-8(11(14)15)5-9(7-10)12(16)17-4;1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h7-11,13-15,33H,12,16H2,1-6H3;5-7H,1-4H3,(H,14,15);4-6H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid?
5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid has a molecular weight of 916.08 g/mol, XLogP of 9.35, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylbenzene-1,3-dicarboxylic acid;1-[3-tert-butyl-5-(hydroxymethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;3-tert-butyl-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 161090100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).