[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate

C34H41NO5 — CID 20535369

IUPAC[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)NCC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C34H41NO5/c1-32(2,3)25-15-10-22(11-16-25)30(37)39-28-19-14-24(27(36)21-35-34(7,8)9)20-29(28)40-31(38)23-12-17-26(18-13-23)33(4,5)6/h10-20,35H,21H2,1-9H3
InChIKeyHVLQIBWNVIWVGL-UHFFFAOYSA-N
MW543.70 g/mol
LogP7.29
Rot. Bonds7

About [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate

[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate (PubChem CID 20535369) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
PubChem CID20535369
Molecular FormulaC34H41NO5
Molecular Weight543.70 g/mol
Exact Mass543.30
IUPAC Name[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)NCC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C34H41NO5/c1-32(2,3)25-15-10-22(11-16-25)30(37)39-28-19-14-24(27(36)21-35-34(7,8)9)20-29(28)40-31(38)23-12-17-26(18-13-23)33(4,5)6/h10-20,35H,21H2,1-9H3
InChIKeyHVLQIBWNVIWVGL-UHFFFAOYSA-N
XLogP7.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 20535427
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
CID 54457261
2-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 116588961
[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
CID 13080773
[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate
CID 54558238
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
CID 88754707
[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate
CID 13080807
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
CID 71511931
1-(4-bromophenyl)-2-(tert-butylamino)ethanone
CID 67353037
5-[2-(tert-butylamino)acetyl]-2-hydroxybenzoic acid
CID 170132447

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate (CID 20535369) is [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate is CC(C)(C)NCC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate?
The InChIKey is HVLQIBWNVIWVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO5/c1-32(2,3)25-15-10-22(11-16-25)30(37)39-28-19-14-24(27(36)21-35-34(7,8)9)20-29(28)40-31(38)23-12-17-26(18-13-23)33(4,5)6/h10-20,35H,21H2,1-9H3.
What are the key properties of [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate?
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate has a molecular weight of 543.70 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 20535369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).