[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate

C29H35NO3 — CID 71491789

IUPAC[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
SMILESCCCCCCCCCOc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIInChI=1S/C29H35NO3/c1-3-4-5-6-7-8-11-22-32-26-17-13-24(14-18-26)29(28-12-9-10-21-30-28)25-15-19-27(20-16-25)33-23(2)31/h9-10,12-21,29H,3-8,11,22H2,1-2H3
InChIKeyGLBKOTIVUSWZQM-UHFFFAOYSA-N
MW445.60 g/mol
LogP7.32
Rot. Bonds13

About [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate

[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate (PubChem CID 71491789) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
PubChem CID71491789
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
SMILESCCCCCCCCCOc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIInChI=1S/C29H35NO3/c1-3-4-5-6-7-8-11-22-32-26-17-13-24(14-18-26)29(28-12-9-10-21-30-28)25-15-19-27(20-16-25)33-23(2)31/h9-10,12-21,29H,3-8,11,22H2,1-2H3
InChIKeyGLBKOTIVUSWZQM-UHFFFAOYSA-N
XLogP7.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate
CID 162673252
bis(hexadecanoic acid);4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
CID 21125852
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
N-methyl-4-pentoxy-N-[phenyl(pyridin-2-yl)methyl]benzamide
CID 60530727
1-(4-decoxyphenyl)-1-(hydroxyamino)propan-2-one
CID 57319067
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
2-[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenoxy]acetic acid
CID 155797235
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The IUPAC name of [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate (CID 71491789) is [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The canonical SMILES for [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate is CCCCCCCCCOc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1.
What is the InChIKey of [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
The InChIKey is GLBKOTIVUSWZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-3-4-5-6-7-8-11-22-32-26-17-13-24(14-18-26)29(28-12-9-10-21-30-28)25-15-19-27(20-16-25)33-23(2)31/h9-10,12-21,29H,3-8,11,22H2,1-2H3.
What are the key properties of [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate?
[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate has a molecular weight of 445.60 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate is sourced from PubChem (CID 71491789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).