[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate

C22H19NO3 — CID 19881879

IUPAC[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C22H19NO3/c1-2-25-20-11-7-19(8-12-20)22(24)26-21-9-5-17(6-10-21)3-4-18-13-15-23-16-14-18/h3-16H,2H2,1H3/b4-3+
InChIKeyNKLWNEFEIMXMHK-ONEGZZNKSA-N
MW345.40 g/mol
LogP4.87
Rot. Bonds6

About [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate

[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate (PubChem CID 19881879) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate
PubChem CID19881879
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C22H19NO3/c1-2-25-20-11-7-19(8-12-20)22(24)26-21-9-5-17(6-10-21)3-4-18-13-15-23-16-14-18/h3-16H,2H2,1H3/b4-3+
InChIKeyNKLWNEFEIMXMHK-ONEGZZNKSA-N
XLogP4.87
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methylphenyl pyridine-3-carboxylate
CID 735961
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
2-Methylphenyl nicotinate
CID 829373
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
Dilmefone
CID 6445006
2,5-Dimethylphenyl isonicotinate
CID 821673
4-ethoxy-N'-[phenyl(2-pyridinyl)methylene]benzohydrazide
CID 5411787
2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one
CID 6116651
(3E)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
CID 44266353
Ethyl 6-[3-[[isopropyl-[4-(4-pyridyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 70686323

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate (CID 19881879) is [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate?
The InChIKey is NKLWNEFEIMXMHK-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H19NO3/c1-2-25-20-11-7-19(8-12-20)22(24)26-21-9-5-17(6-10-21)3-4-18-13-15-23-16-14-18/h3-16H,2H2,1H3/b4-3+.
What are the key properties of [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate?
[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate has a molecular weight of 345.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 19881879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).