methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate

C44H61NO7 — CID 19388997

IUPACmethyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OC)cc(N(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C44H61NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-50-41-31-39(44(48)49-2)30-40(32-41)45(33-42(46)51-35-37-25-20-18-21-26-37)34-43(47)52-36-38-27-22-19-23-28-38/h18-23,25-28,30-32H,3-17,24,29,33-36H2,1-2H3
InChIKeyZPGXCIRVKJJRRL-UHFFFAOYSA-N
MW715.97 g/mol
LogP10.41
Rot. Bonds28

About methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate

methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate (PubChem CID 19388997) has the molecular formula C44H61NO7 and a molecular weight of 715.97 g/mol. Its IUPAC name is methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
PubChem CID19388997
Molecular FormulaC44H61NO7
Molecular Weight715.97 g/mol
Exact Mass715.44
IUPAC Namemethyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OC)cc(N(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C44H61NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-50-41-31-39(44(48)49-2)30-40(32-41)45(33-42(46)51-35-37-25-20-18-21-26-37)34-43(47)52-36-38-27-22-19-23-28-38/h18-23,25-28,30-32H,3-17,24,29,33-36H2,1-2H3
InChIKeyZPGXCIRVKJJRRL-UHFFFAOYSA-N
XLogP10.41
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.97
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
CID 100957488
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
CID 67826367
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-octoxybenzoate
CID 72706029
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate?
The IUPAC name of methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate (CID 19388997) is methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate.
What is the SMILES notation for methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate?
The canonical SMILES for methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OC)cc(N(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate?
The InChIKey is ZPGXCIRVKJJRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-50-41-31-39(44(48)49-2)30-40(32-41)45(33-42(46)51-35-37-25-20-18-21-26-37)34-43(47)52-36-38-27-22-19-23-28-38/h18-23,25-28,30-32H,3-17,24,29,33-36H2,1-2H3.
What are the key properties of methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate?
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate has a molecular weight of 715.97 g/mol, XLogP of 10.41, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate is sourced from PubChem (CID 19388997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).