2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid

C20H23NO4 — CID 66620236

IUPAC2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1Oc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C20H23NO4/c1-13(24-5)18(19(22)23)15-8-6-7-9-16(15)25-17-12-14(10-11-21-17)20(2,3)4/h6-12H,1-5H3,(H,22,23)
InChIKeyOGMOWKRCHXDYAR-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.63
Rot. Bonds5

About 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid

2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 66620236) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid
PubChem CID66620236
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1Oc1cc(C(C)(C)C)ccn1
InChIInChI=1S/C20H23NO4/c1-13(24-5)18(19(22)23)15-8-6-7-9-16(15)25-17-12-14(10-11-21-17)20(2,3)4/h6-12H,1-5H3,(H,22,23)
InChIKeyOGMOWKRCHXDYAR-UHFFFAOYSA-N
XLogP4.63
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid (CID 66620236) is 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1Oc1cc(C(C)(C)C)ccn1.
What is the InChIKey of 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is OGMOWKRCHXDYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(24-5)18(19(22)23)15-8-6-7-9-16(15)25-17-12-14(10-11-21-17)20(2,3)4/h6-12H,1-5H3,(H,22,23).
What are the key properties of 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid?
2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 66620236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).