N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide

C28H24N2O3 — CID 71092945

IUPACN-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide
SMILESCC=CC(=O)NCc1cccc(-c2cnccc2Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H24N2O3/c1-2-7-28(31)30-19-21-8-6-9-22(18-21)26-20-29-17-16-27(26)33-25-14-12-24(13-15-25)32-23-10-4-3-5-11-23/h2-18,20H,19H2,1H3,(H,30,31)
InChIKeyNWZJDIHSONGHIS-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.53
Rot. Bonds8

About N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide

N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide (PubChem CID 71092945) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide.

Molecular Properties

Compound NameN-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide
PubChem CID71092945
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC NameN-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide
SMILESCC=CC(=O)NCc1cccc(-c2cnccc2Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H24N2O3/c1-2-7-28(31)30-19-21-8-6-9-22(18-21)26-20-29-17-16-27(26)33-25-14-12-24(13-15-25)32-23-10-4-3-5-11-23/h2-18,20H,19H2,1H3,(H,30,31)
InChIKeyNWZJDIHSONGHIS-UHFFFAOYSA-N
XLogP6.53
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.53
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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Related Compounds

N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]acetamide
CID 129142524
(E)-N-[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]but-2-enamide
CID 71092778
N-[[3-[2-amino-4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
CID 129142730
(E)-N-[(3-pyridin-2-yloxyphenyl)methyl]but-2-enamide
CID 90596212
N-[(3-ethoxyphenyl)methyl]but-2-enamide
CID 112728923
2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
CID 90226018
N-[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]prop-2-enamide
CID 89266732
(E)-N-[[4-(4-fluorophenoxy)phenyl]methyl]but-2-enamide
CID 78915403
(E)-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 60556449
1-(4-fluorophenyl)-3-[4-[(3-phenyl-4-pyridinyl)oxy]phenyl]urea
CID 22936728
N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 71321108
(2E,4E)-N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 13405147

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide?
The IUPAC name of N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide (CID 71092945) is N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide.
What is the SMILES notation for N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide?
The canonical SMILES for N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide is CC=CC(=O)NCc1cccc(-c2cnccc2Oc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide?
The InChIKey is NWZJDIHSONGHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-2-7-28(31)30-19-21-8-6-9-22(18-21)26-20-29-17-16-27(26)33-25-14-12-24(13-15-25)32-23-10-4-3-5-11-23/h2-18,20H,19H2,1H3,(H,30,31).
What are the key properties of N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide?
N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide has a molecular weight of 436.51 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide is sourced from PubChem (CID 71092945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).