2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate

C24H27NO6 — CID 102377709

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate
SMILESC#Cc1cc(/C=N/c2ccc(OC)cc2)cc(C(=O)OCCOCCOCCOC)c1
InChIInChI=1S/C24H27NO6/c1-4-19-15-20(18-25-22-5-7-23(28-3)8-6-22)17-21(16-19)24(26)31-14-13-30-12-11-29-10-9-27-2/h1,5-8,15-18H,9-14H2,2-3H3/b25-18+
InChIKeyYJVOWLUYHHTRED-XIEYBQDHSA-N
MW425.48 g/mol
LogP3.26
Rot. Bonds13

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate (PubChem CID 102377709) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate
PubChem CID102377709
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate
SMILESC#Cc1cc(/C=N/c2ccc(OC)cc2)cc(C(=O)OCCOCCOCCOC)c1
InChIInChI=1S/C24H27NO6/c1-4-19-15-20(18-25-22-5-7-23(28-3)8-6-22)17-21(16-19)24(26)31-14-13-30-12-11-29-10-9-27-2/h1,5-8,15-18H,9-14H2,2-3H3/b25-18+
InChIKeyYJVOWLUYHHTRED-XIEYBQDHSA-N
XLogP3.26
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

p-(o-Methoxybenzylidene)aminobenzoic acid ethyl ester
CID 52270
5-[(2-Hydroxybenzylidene)amino]-2-(2-methoxyethoxy)benzoic acid
CID 2725657
Benzoic acid, 4-[[(4-ethoxyphenyl)methylene]amino]-, ethyl ester
CID 767234
Ethyl p-(p-pentyloxybenzylidene)aminobenzoate
CID 142137
Phenol, 4-(((4-methoxyphenyl)methylene)amino)-, 1-benzoate
CID 86032
Ethanone, 2-[(4-methoxyphenyl)imino]-1-phenyl-
CID 10900718
methyl 4-{(E)-[(4-methoxyphenyl)imino]methyl}benzoate
CID 16435544
4-[(1E)-2-(4-ethoxyphenyl)-2-azavinyl]benzoic acid
CID 43836026
(E)-methyl 3-(4-methoxybenzylideneamino)benzoate
CID 86718149
Ethyl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 92011144
Propan-2-yl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 102078697
3-Hydroxy-4-[(4-methoxyphenyl)iminomethyl]isochromen-1-one
CID 3677464

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate (CID 102377709) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate is C#Cc1cc(/C=N/c2ccc(OC)cc2)cc(C(=O)OCCOCCOCCOC)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate?
The InChIKey is YJVOWLUYHHTRED-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H27NO6/c1-4-19-15-20(18-25-22-5-7-23(28-3)8-6-22)17-21(16-19)24(26)31-14-13-30-12-11-29-10-9-27-2/h1,5-8,15-18H,9-14H2,2-3H3/b25-18+.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate has a molecular weight of 425.48 g/mol, XLogP of 3.26, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 102377709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).