methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate

C54H101NO4 — CID 71604456

IUPACmethyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(CNCC(=O)OC)c(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C54H101NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-46-58-52-45-44-51(49-55-50-54(56)57-3)53(48-52)59-47-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-45,48,55H,4-43,46-47,49-50H2,1-3H3
InChIKeyDEVNHBFMPYAFAO-UHFFFAOYSA-N
MW828.40 g/mol
LogP17.35
Rot. Bonds48

About methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate

methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate (PubChem CID 71604456) has the molecular formula C54H101NO4 and a molecular weight of 828.40 g/mol. Its IUPAC name is methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate
PubChem CID71604456
Molecular FormulaC54H101NO4
Molecular Weight828.40 g/mol
Exact Mass827.77
IUPAC Namemethyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccc(CNCC(=O)OC)c(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C54H101NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-46-58-52-45-44-51(49-55-50-54(56)57-3)53(48-52)59-47-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-45,48,55H,4-43,46-47,49-50H2,1-3H3
InChIKeyDEVNHBFMPYAFAO-UHFFFAOYSA-N
XLogP17.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.40
LogP ≤ 517.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
N-[(2,4-dibutoxyphenyl)methyl]hexan-1-amine
CID 54805232
N-[(2,4-dihexoxyphenyl)methyl]-1-phenylmethanamine
CID 54804143
N-[(2,4-dipentoxyphenyl)methyl]-1-phenylmethanamine
CID 54804142
N-[(2,4-dihexoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 54803885
1-cyclopropyl-N-[(2,4-dibutoxyphenyl)methyl]methanamine
CID 54805012
methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
CID 61269092
(2,4-dipentoxyphenyl)methanol
CID 54794877
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643
methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369
methyl 2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]acetate
CID 43503462
4-decoxy-2-hexoxybenzoic acid
CID 141156533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate?
The IUPAC name of methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate (CID 71604456) is methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate?
The canonical SMILES for methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate is CCCCCCCCCCCCCCCCCCCCCCOc1ccc(CNCC(=O)OC)c(OCCCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate?
The InChIKey is DEVNHBFMPYAFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H101NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-46-58-52-45-44-51(49-55-50-54(56)57-3)53(48-52)59-47-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-45,48,55H,4-43,46-47,49-50H2,1-3H3.
What are the key properties of methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate?
methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate has a molecular weight of 828.40 g/mol, XLogP of 17.35, 48 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate is sourced from PubChem (CID 71604456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).