[3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate

C24H23NO6 — CID 56974021

IUPAC[3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
SMILESCC(C)(CN)c1cc(OC(=O)c2ccc(O)cc2)cc(OC(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C24H23NO6/c1-24(2,14-25)17-11-20(30-22(28)15-3-7-18(26)8-4-15)13-21(12-17)31-23(29)16-5-9-19(27)10-6-16/h3-13,26-27H,14,25H2,1-2H3
InChIKeyDPHAKRJBYPKSLU-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.77
Rot. Bonds6

About [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate

[3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate (PubChem CID 56974021) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
PubChem CID56974021
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name[3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
SMILESCC(C)(CN)c1cc(OC(=O)c2ccc(O)cc2)cc(OC(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C24H23NO6/c1-24(2,14-25)17-11-20(30-22(28)15-3-7-18(26)8-4-15)13-21(12-17)31-23(29)16-5-9-19(27)10-6-16/h3-13,26-27H,14,25H2,1-2H3
InChIKeyDPHAKRJBYPKSLU-UHFFFAOYSA-N
XLogP3.77
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 22679071
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,5-dibromo-4-hydroxybenzoate
CID 102279505

Frequently Asked Questions

What is the IUPAC name of [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate?
The IUPAC name of [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate (CID 56974021) is [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate.
What is the SMILES notation for [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate?
The canonical SMILES for [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate is CC(C)(CN)c1cc(OC(=O)c2ccc(O)cc2)cc(OC(=O)c2ccc(O)cc2)c1.
What is the InChIKey of [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate?
The InChIKey is DPHAKRJBYPKSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-24(2,14-25)17-11-20(30-22(28)15-3-7-18(26)8-4-15)13-21(12-17)31-23(29)16-5-9-19(27)10-6-16/h3-13,26-27H,14,25H2,1-2H3.
What are the key properties of [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate?
[3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate has a molecular weight of 421.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-amino-2-methylpropan-2-yl)-5-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 56974021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).