[2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate

C48H70N2O10 — CID 22976660

IUPAC[2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
SMILESCCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1ccc(OC(C)C)c(NC(=O)C(C(=O)C(C)(C)C)C2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C48H70N2O10/c1-13-14-15-16-17-18-19-20-21-22-23-38(59-33-25-27-36(58-31(4)51)34(29-33)46(5,6)7)43(54)49-32-24-26-37(57-30(2)3)35(28-32)50-44(55)39(41(52)47(8,9)10)40-42(53)48(11,12)60-45(40)56/h24-30,38-40H,13-23H2,1-12H3,(H,49,54)(H,50,55)
InChIKeyCGFWPMVAYKHSNR-UHFFFAOYSA-N
MW835.09 g/mol
LogP10.08
Rot. Bonds22

About [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate

[2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate (PubChem CID 22976660) has the molecular formula C48H70N2O10 and a molecular weight of 835.09 g/mol. Its IUPAC name is [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
PubChem CID22976660
Molecular FormulaC48H70N2O10
Molecular Weight835.09 g/mol
Exact Mass834.50
IUPAC Name[2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
SMILESCCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1ccc(OC(C)C)c(NC(=O)C(C(=O)C(C)(C)C)C2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C48H70N2O10/c1-13-14-15-16-17-18-19-20-21-22-23-38(59-33-25-27-36(58-31(4)51)34(29-33)46(5,6)7)43(54)49-32-24-26-37(57-30(2)3)35(28-32)50-44(55)39(41(52)47(8,9)10)40-42(53)48(11,12)60-45(40)56/h24-30,38-40H,13-23H2,1-12H3,(H,49,54)(H,50,55)
InChIKeyCGFWPMVAYKHSNR-UHFFFAOYSA-N
XLogP10.08
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.09
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate with MolForge

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Related Compounds

[2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate
CID 98048560
N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
CID 23453552
2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate
CID 18711249
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
CID 90933515
N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide
CID 19369058
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 20707474
N-(3-amino-4-chlorophenyl)-2-(3-butan-2-yl-4-hydroxyphenoxy)tetradecanamide
CID 54220471
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane
CID 160670720
N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 23525004
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide
CID 135967670
2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-methoxy-5-(2-methylprop-2-enoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 21350476

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The IUPAC name of [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate (CID 22976660) is [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate.
What is the SMILES notation for [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The canonical SMILES for [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate is CCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1ccc(OC(C)C)c(NC(=O)C(C(=O)C(C)(C)C)C2C(=O)OC(C)(C)C2=O)c1.
What is the InChIKey of [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The InChIKey is CGFWPMVAYKHSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N2O10/c1-13-14-15-16-17-18-19-20-21-22-23-38(59-33-25-27-36(58-31(4)51)34(29-33)46(5,6)7)43(54)49-32-24-26-37(57-30(2)3)35(28-32)50-44(55)39(41(52)47(8,9)10)40-42(53)48(11,12)60-45(40)56/h24-30,38-40H,13-23H2,1-12H3,(H,49,54)(H,50,55).
What are the key properties of [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
[2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate has a molecular weight of 835.09 g/mol, XLogP of 10.08, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate is sourced from PubChem (CID 22976660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).