methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate

C30H42N2O6 — CID 135325018

IUPACmethyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCOCC2)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIInChI=1S/C30H42N2O6/c1-29(2,3)21-30(4,5)23-8-10-24(11-9-23)38-20-27(33)31-25-19-22(28(34)35-6)7-12-26(25)37-18-15-32-13-16-36-17-14-32/h7-12,19H,13-18,20-21H2,1-6H3,(H,31,33)
InChIKeyFJFDLLGXWZXSGF-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.92
Rot. Bonds11

About methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate

methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate (PubChem CID 135325018) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate
PubChem CID135325018
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Namemethyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCOCC2)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIInChI=1S/C30H42N2O6/c1-29(2,3)21-30(4,5)23-8-10-24(11-9-23)38-20-27(33)31-25-19-22(28(34)35-6)7-12-26(25)37-18-15-32-13-16-36-17-14-32/h7-12,19H,13-18,20-21H2,1-6H3,(H,31,33)
InChIKeyFJFDLLGXWZXSGF-UHFFFAOYSA-N
XLogP4.92
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate (CID 135325018) is methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate is COC(=O)c1ccc(OCCN2CCOCC2)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1.
What is the InChIKey of methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate?
The InChIKey is FJFDLLGXWZXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-29(2,3)21-30(4,5)23-8-10-24(11-9-23)38-20-27(33)31-25-19-22(28(34)35-6)7-12-26(25)37-18-15-32-13-16-36-17-14-32/h7-12,19H,13-18,20-21H2,1-6H3,(H,31,33).
What are the key properties of methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate?
methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate has a molecular weight of 526.67 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-morpholin-4-ylethoxy)-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 135325018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).