benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate

C27H39NO7 — CID 86594482

IUPACbenzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate
SMILESCOCC(OCCOCCOCCO)c1ccc(C(CCCN)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H39NO7/c1-31-21-26(34-19-18-33-17-16-32-15-14-29)24-11-9-23(10-12-24)25(8-5-13-28)27(30)35-20-22-6-3-2-4-7-22/h2-4,6-7,9-12,25-26,29H,5,8,13-21,28H2,1H3
InChIKeyGMZLDNIXMQCYSE-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.98
Rot. Bonds19

About benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate

benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate (PubChem CID 86594482) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate
PubChem CID86594482
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Namebenzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate
SMILESCOCC(OCCOCCOCCO)c1ccc(C(CCCN)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H39NO7/c1-31-21-26(34-19-18-33-17-16-32-15-14-29)24-11-9-23(10-12-24)25(8-5-13-28)27(30)35-20-22-6-3-2-4-7-22/h2-4,6-7,9-12,25-26,29H,5,8,13-21,28H2,1H3
InChIKeyGMZLDNIXMQCYSE-UHFFFAOYSA-N
XLogP2.98
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-phenylheptanoate
CID 175026183
2-(2-methoxyethoxy)ethanol;2-phenylmethoxyethanol
CID 138692115
2-[2-[2-(1-phenylbutoxy)ethoxy]ethoxy]ethanol
CID 139655568
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-phenylethoxy]-2-phenylethoxy]-2-phenylethoxy]-2-phenylethoxy]-2-[2-(2-hydroxyethoxy)-2-phenylethoxy]propoxy]-1-phenylethoxy]-1-phenylethoxy]-1-phenylethoxy]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 164935779
benzyl 2-amino-4-methoxybutanoate
CID 62479875
3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2-phenylmethoxypropan-1-amine
CID 118110417
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid
CID 142632550
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate?
The IUPAC name of benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate (CID 86594482) is benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate.
What is the SMILES notation for benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate?
The canonical SMILES for benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate is COCC(OCCOCCOCCO)c1ccc(C(CCCN)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate?
The InChIKey is GMZLDNIXMQCYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO7/c1-31-21-26(34-19-18-33-17-16-32-15-14-29)24-11-9-23(10-12-24)25(8-5-13-28)27(30)35-20-22-6-3-2-4-7-22/h2-4,6-7,9-12,25-26,29H,5,8,13-21,28H2,1H3.
What are the key properties of benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate?
benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate has a molecular weight of 489.61 g/mol, XLogP of 2.98, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-2-[4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methoxyethyl]phenyl]pentanoate is sourced from PubChem (CID 86594482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).