N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide

C26H20N2O3 — CID 71473953

IUPACN-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccncc2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H20N2O3/c1-2-26(29)28-20-7-6-10-23(17-20)31-25-15-16-27-18-24(25)19-11-13-22(14-12-19)30-21-8-4-3-5-9-21/h2-18H,1H2,(H,28,29)
InChIKeyHYLBULRQABHFRC-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.46
Rot. Bonds7

About N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 71473953) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
PubChem CID71473953
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC NameN-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccncc2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H20N2O3/c1-2-26(29)28-20-7-6-10-23(17-20)31-25-15-16-27-18-24(25)19-11-13-22(14-12-19)30-21-8-4-3-5-9-21/h2-18H,1H2,(H,28,29)
InChIKeyHYLBULRQABHFRC-UHFFFAOYSA-N
XLogP6.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide (CID 71473953) is N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ccncc2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is HYLBULRQABHFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-2-26(29)28-20-7-6-10-23(17-20)31-25-15-16-27-18-24(25)19-11-13-22(14-12-19)30-21-8-4-3-5-9-21/h2-18H,1H2,(H,28,29).
What are the key properties of N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide?
N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 408.46 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(4-phenoxyphenyl)-4-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 71473953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).