[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate

C23H29NO7 — CID 67440875

IUPAC[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C23H29NO7/c1-23(2,3)31-22(27)24(4)14-19(25)15-7-9-16(10-8-15)30-21(26)18-12-11-17(28-5)13-20(18)29-6/h7-13,19,25H,14H2,1-6H3
InChIKeyBRJSSPUSKPACDK-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.82
Rot. Bonds7

About [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate (PubChem CID 67440875) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate
PubChem CID67440875
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C23H29NO7/c1-23(2,3)31-22(27)24(4)14-19(25)15-7-9-16(10-8-15)30-21(26)18-12-11-17(28-5)13-20(18)29-6/h7-13,19,25H,14H2,1-6H3
InChIKeyBRJSSPUSKPACDK-UHFFFAOYSA-N
XLogP3.82
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate
CID 67441214
1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
CID 67440596
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-methoxy-2-phenylacetate
CID 67440226
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate
CID 67439787
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2-fluorophenyl)acetate
CID 67439101
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate
CID 87401513
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate
CID 87402091
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 87401683
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate?
The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate (CID 67440875) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)c(OC)c1.
What is the InChIKey of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate?
The InChIKey is BRJSSPUSKPACDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7/c1-23(2,3)31-22(27)24(4)14-19(25)15-7-9-16(10-8-15)30-21(26)18-12-11-17(28-5)13-20(18)29-6/h7-13,19,25H,14H2,1-6H3.
What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate?
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate has a molecular weight of 431.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 67440875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).