[3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate

C36H43NO9 — CID 70501430

IUPAC[3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc(N(CCO)C(C)(C)C)c2)cc1
InChIInChI=1S/C36H43NO9/c1-34(2,3)32(41)45-26-14-10-23(11-15-26)30(39)43-28-20-25(37(18-19-38)36(7,8)9)21-29(22-28)44-31(40)24-12-16-27(17-13-24)46-33(42)35(4,5)6/h10-17,20-22,38H,18-19H2,1-9H3
InChIKeyMXQFMAXFJIUYOH-UHFFFAOYSA-N
MW633.74 g/mol
LogP6.63
Rot. Bonds9

About [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate

[3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate (PubChem CID 70501430) has the molecular formula C36H43NO9 and a molecular weight of 633.74 g/mol. Its IUPAC name is [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate.

Molecular Properties

Compound Name[3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate
PubChem CID70501430
Molecular FormulaC36H43NO9
Molecular Weight633.74 g/mol
Exact Mass633.29
IUPAC Name[3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc(N(CCO)C(C)(C)C)c2)cc1
InChIInChI=1S/C36H43NO9/c1-34(2,3)32(41)45-26-14-10-23(11-15-26)30(39)43-28-20-25(37(18-19-38)36(7,8)9)21-29(22-28)44-31(40)24-12-16-27(17-13-24)46-33(42)35(4,5)6/h10-17,20-22,38H,18-19H2,1-9H3
InChIKeyMXQFMAXFJIUYOH-UHFFFAOYSA-N
XLogP6.63
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate
CID 159395037
[3-[1-(cyclobutylamino)-2-hydroxyethyl]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate;sulfuric acid
CID 70500578
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
[3-(2,2-dimethylpropanoyloxy)-5-oxaldehydoylphenyl] 2,2-dimethylpropanoate
CID 20545098
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
CID 68923390
[3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 56974021
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
CID 69387596
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate?
The IUPAC name of [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate (CID 70501430) is [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate.
What is the SMILES notation for [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate?
The canonical SMILES for [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate is CC(C)(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc(N(CCO)C(C)(C)C)c2)cc1.
What is the InChIKey of [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate?
The InChIKey is MXQFMAXFJIUYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO9/c1-34(2,3)32(41)45-26-14-10-23(11-15-26)30(39)43-28-20-25(37(18-19-38)36(7,8)9)21-29(22-28)44-31(40)24-12-16-27(17-13-24)46-33(42)35(4,5)6/h10-17,20-22,38H,18-19H2,1-9H3.
What are the key properties of [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate?
[3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate has a molecular weight of 633.74 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate is sourced from PubChem (CID 70501430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).