methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate

C36H55NO6 — CID 100957488

IUPACmethyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
SMILESCOC(=O)c1cc(OCCCCCCCCCCN)cc(OCCCCCCCCCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C36H55NO6/c1-40-36(39)32-27-33(29-34(28-32)42-26-20-13-9-5-3-7-11-18-24-37)41-25-19-12-8-4-2-6-10-17-23-35(38)43-30-31-21-15-14-16-22-31/h14-16,21-22,27-29H,2-13,17-20,23-26,30,37H2,1H3
InChIKeyLZGUUXCINFMOIM-UHFFFAOYSA-N
MW597.84 g/mol
LogP8.56
Rot. Bonds26

About methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate

methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate (PubChem CID 100957488) has the molecular formula C36H55NO6 and a molecular weight of 597.84 g/mol. Its IUPAC name is methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
PubChem CID100957488
Molecular FormulaC36H55NO6
Molecular Weight597.84 g/mol
Exact Mass597.40
IUPAC Namemethyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
SMILESCOC(=O)c1cc(OCCCCCCCCCCN)cc(OCCCCCCCCCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C36H55NO6/c1-40-36(39)32-27-33(29-34(28-32)42-26-20-13-9-5-3-7-11-18-24-37)41-25-19-12-8-4-2-6-10-17-23-35(38)43-30-31-21-15-14-16-22-31/h14-16,21-22,27-29H,2-13,17-20,23-26,30,37H2,1H3
InChIKeyLZGUUXCINFMOIM-UHFFFAOYSA-N
XLogP8.56
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.84
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-aminohexanoate;hydrochloride
CID 67401791
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
(3-methoxyphenyl)methyl 6-aminohexanoate
CID 61280031
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961

Frequently Asked Questions

What is the IUPAC name of methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate?
The IUPAC name of methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate (CID 100957488) is methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate.
What is the SMILES notation for methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate?
The canonical SMILES for methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate is COC(=O)c1cc(OCCCCCCCCCCN)cc(OCCCCCCCCCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate?
The InChIKey is LZGUUXCINFMOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55NO6/c1-40-36(39)32-27-33(29-34(28-32)42-26-20-13-9-5-3-7-11-18-24-37)41-25-19-12-8-4-2-6-10-17-23-35(38)43-30-31-21-15-14-16-22-31/h14-16,21-22,27-29H,2-13,17-20,23-26,30,37H2,1H3.
What are the key properties of methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate?
methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate has a molecular weight of 597.84 g/mol, XLogP of 8.56, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate is sourced from PubChem (CID 100957488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).