2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid

C23H22N2O4 — CID 54181595

IUPAC2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCON=C(c2ccccc2)c2cccnc2)c1
InChIInChI=1S/C23H22N2O4/c26-22(27)17-28-21-12-4-7-18(15-21)8-6-14-29-25-23(19-9-2-1-3-10-19)20-11-5-13-24-16-20/h1-5,7,9-13,15-16H,6,8,14,17H2,(H,26,27)
InChIKeyPCENDIVMXZTYHZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.95
Rot. Bonds10

About 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid

2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid (PubChem CID 54181595) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid
PubChem CID54181595
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCON=C(c2ccccc2)c2cccnc2)c1
InChIInChI=1S/C23H22N2O4/c26-22(27)17-28-21-12-4-7-18(15-21)8-6-14-29-25-23(19-9-2-1-3-10-19)20-11-5-13-24-16-20/h1-5,7,9-13,15-16H,6,8,14,17H2,(H,26,27)
InChIKeyPCENDIVMXZTYHZ-UHFFFAOYSA-N
XLogP3.95
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid
CID 21221330
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
1-(3,4-dimethoxyphenyl)-N-(2-phenylethoxy)-1-pyridin-3-ylmethanimine
CID 173361338
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid
CID 18462017
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
N-(2-phenoxyethoxy)-1-phenyl-1-pyridin-4-ylmethanimine
CID 173361328

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid (CID 54181595) is 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCCON=C(c2ccccc2)c2cccnc2)c1.
What is the InChIKey of 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid?
The InChIKey is PCENDIVMXZTYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-22(27)17-28-21-12-4-7-18(15-21)8-6-14-29-25-23(19-9-2-1-3-10-19)20-11-5-13-24-16-20/h1-5,7,9-13,15-16H,6,8,14,17H2,(H,26,27).
What are the key properties of 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid?
2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid has a molecular weight of 390.44 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 54181595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).