2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate

C22H27NO6 — CID 58616778

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate
SMILESCNc1ccc(C(=O)c2ccc(C(=O)OCCOCCOCCOC)cc2)cc1
InChIInChI=1S/C22H27NO6/c1-23-20-9-7-18(8-10-20)21(24)17-3-5-19(6-4-17)22(25)29-16-15-28-14-13-27-12-11-26-2/h3-10,23H,11-16H2,1-2H3
InChIKeyNDFVWVNGGOCOEF-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.80
Rot. Bonds13

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate (PubChem CID 58616778) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate
PubChem CID58616778
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate
SMILESCNc1ccc(C(=O)c2ccc(C(=O)OCCOCCOCCOC)cc2)cc1
InChIInChI=1S/C22H27NO6/c1-23-20-9-7-18(8-10-20)21(24)17-3-5-19(6-4-17)22(25)29-16-15-28-14-13-27-12-11-26-2/h3-10,23H,11-16H2,1-2H3
InChIKeyNDFVWVNGGOCOEF-UHFFFAOYSA-N
XLogP2.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.80
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

2-propoxyethyl 4-(methylamino)benzoate
CID 104698977
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925
2-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66962973
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392
4-methylpentyl 4-(methylamino)benzoate
CID 104698967
2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
2-(3-methoxypropoxy)ethyl 4-(aminomethyl)benzoate
CID 103178437

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate (CID 58616778) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate is CNc1ccc(C(=O)c2ccc(C(=O)OCCOCCOCCOC)cc2)cc1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate?
The InChIKey is NDFVWVNGGOCOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-23-20-9-7-18(8-10-20)21(24)17-3-5-19(6-4-17)22(25)29-16-15-28-14-13-27-12-11-26-2/h3-10,23H,11-16H2,1-2H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate has a molecular weight of 401.46 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[4-(methylamino)benzoyl]benzoate is sourced from PubChem (CID 58616778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).