[4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid

C21H26N2O6 — CID 67455025

IUPAC[4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C=Cc2ccc(OCCOCCOCCO)nc2)cc1
InChIInChI=1S/C21H26N2O6/c1-23(21(25)26)19-7-4-17(5-8-19)2-3-18-6-9-20(22-16-18)29-15-14-28-13-12-27-11-10-24/h2-9,16,24H,10-15H2,1H3,(H,25,26)
InChIKeyBRZRLZJBQXNWKK-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.77
Rot. Bonds12

About [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid

[4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid (PubChem CID 67455025) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid
PubChem CID67455025
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(C=Cc2ccc(OCCOCCOCCO)nc2)cc1
InChIInChI=1S/C21H26N2O6/c1-23(21(25)26)19-7-4-17(5-8-19)2-3-18-6-9-20(22-16-18)29-15-14-28-13-12-27-11-10-24/h2-9,16,24H,10-15H2,1H3,(H,25,26)
InChIKeyBRZRLZJBQXNWKK-UHFFFAOYSA-N
XLogP2.77
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid (CID 67455025) is [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C=Cc2ccc(OCCOCCOCCO)nc2)cc1.
What is the InChIKey of [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid?
The InChIKey is BRZRLZJBQXNWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-23(21(25)26)19-7-4-17(5-8-19)2-3-18-6-9-20(22-16-18)29-15-14-28-13-12-27-11-10-24/h2-9,16,24H,10-15H2,1H3,(H,25,26).
What are the key properties of [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid?
[4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid has a molecular weight of 402.45 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 67455025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).