tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid

C34H46N2O4 — CID 163666716

IUPACtert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid
SMILESCC(C)c1ccc(C#N)c(C(C)C)c1CC(=O)O.CC(C)c1ccc(C#N)c(C(C)C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO2.C15H19NO2/c1-12(2)15-9-8-14(11-20)18(13(3)4)16(15)10-17(21)22-19(5,6)7;1-9(2)12-6-5-11(8-16)15(10(3)4)13(12)7-14(17)18/h8-9,12-13H,10H2,1-7H3;5-6,9-10H,7H2,1-4H3,(H,17,18)
InChIKeyIZCFSYRQICUFDL-UHFFFAOYSA-N
MW546.75 g/mol
LogP8.12
Rot. Bonds8

About tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid

tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid (PubChem CID 163666716) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid
PubChem CID163666716
Molecular FormulaC34H46N2O4
Molecular Weight546.75 g/mol
Exact Mass546.35
IUPAC Nametert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid
SMILESCC(C)c1ccc(C#N)c(C(C)C)c1CC(=O)O.CC(C)c1ccc(C#N)c(C(C)C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO2.C15H19NO2/c1-12(2)15-9-8-14(11-20)18(13(3)4)16(15)10-17(21)22-19(5,6)7;1-9(2)12-6-5-11(8-16)15(10(3)4)13(12)7-14(17)18/h8-9,12-13H,10H2,1-7H3;5-6,9-10H,7H2,1-4H3,(H,17,18)
InChIKeyIZCFSYRQICUFDL-UHFFFAOYSA-N
XLogP8.12
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
CID 142522461
tert-butyl 2-[1-methyl-4,6-di(propan-2-yl)indazol-5-yl]acetate
CID 146613217
tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
CID 137443337
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
CID 134615287
2-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)acetic acid
CID 84676017
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
CID 151501744
tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
CID 68849508
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 146613098
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
CID 118827501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid?
The IUPAC name of tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid (CID 163666716) is tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid.
What is the SMILES notation for tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid?
The canonical SMILES for tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid is CC(C)c1ccc(C#N)c(C(C)C)c1CC(=O)O.CC(C)c1ccc(C#N)c(C(C)C)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid?
The InChIKey is IZCFSYRQICUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2.C15H19NO2/c1-12(2)15-9-8-14(11-20)18(13(3)4)16(15)10-17(21)22-19(5,6)7;1-9(2)12-6-5-11(8-16)15(10(3)4)13(12)7-14(17)18/h8-9,12-13H,10H2,1-7H3;5-6,9-10H,7H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid?
tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid has a molecular weight of 546.75 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 163666716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).