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

C28H21N3O3 — CID 90226018

IUPAC2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
SMILESC=C(C#N)C(=O)NCc1ccc(-c2cnccc2Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H21N3O3/c1-20(17-29)28(32)31-18-21-7-9-22(10-8-21)26-19-30-16-15-27(26)34-25-13-11-24(12-14-25)33-23-5-3-2-4-6-23/h2-16,19H,1,18H2,(H,31,32)
InChIKeyBPMTXMFYLQPVBQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP6.03
Rot. Bonds8

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

2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide (PubChem CID 90226018) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
PubChem CID90226018
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide
SMILESC=C(C#N)C(=O)NCc1ccc(-c2cnccc2Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C28H21N3O3/c1-20(17-29)28(32)31-18-21-7-9-22(10-8-21)26-19-30-16-15-27(26)34-25-13-11-24(12-14-25)33-23-5-3-2-4-6-23/h2-16,19H,1,18H2,(H,31,32)
InChIKeyBPMTXMFYLQPVBQ-UHFFFAOYSA-N
XLogP6.03
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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
N-[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]prop-2-enamide
CID 89266732
N-[[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]but-2-enamide
CID 71092945
2-cyano-N-[[4-(4-phenylphenoxy)phenyl]methyl]acetamide
CID 20985387
1-(4-fluorophenyl)-3-[4-[(3-phenyl-4-pyridinyl)oxy]phenyl]urea
CID 22936728
N-[(4-phenoxyphenyl)methyl]pyrazine-2-carboxamide
CID 110793747
N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
CID 90225748
(4-phenoxy-3-pyridinyl)methanol
CID 67434840
2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225855
N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide
CID 167261398
(E)-N-[3-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]but-2-enamide
CID 71092778
2-oxo-N-[(4-phenoxyphenyl)methyl]acetamide
CID 115166211

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide (CID 90226018) is 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide is C=C(C#N)C(=O)NCc1ccc(-c2cnccc2Oc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide?
The InChIKey is BPMTXMFYLQPVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3/c1-20(17-29)28(32)31-18-21-7-9-22(10-8-21)26-19-30-16-15-27(26)34-25-13-11-24(12-14-25)33-23-5-3-2-4-6-23/h2-16,19H,1,18H2,(H,31,32).
What are the key properties of 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide?
2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide has a molecular weight of 447.49 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[4-[4-(4-phenoxyphenoxy)-3-pyridinyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 90226018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).