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

C21H17NO3 — CID 15001984

IUPAC[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C21H17NO3/c1-24-19-10-6-18(7-11-19)21(23)25-20-8-4-16(5-9-20)2-3-17-12-14-22-15-13-17/h2-15H,1H3/b3-2+
InChIKeyAYWNLUBCJNUQMD-NSCUHMNNSA-N
MW331.37 g/mol
LogP4.48
Rot. Bonds5

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

[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate (PubChem CID 15001984) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate
PubChem CID15001984
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C21H17NO3/c1-24-19-10-6-18(7-11-19)21(23)25-20-8-4-16(5-9-20)2-3-17-12-14-22-15-13-17/h2-15H,1H3/b3-2+
InChIKeyAYWNLUBCJNUQMD-NSCUHMNNSA-N
XLogP4.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate (CID 15001984) is [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C/c3ccncc3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate?
The InChIKey is AYWNLUBCJNUQMD-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H17NO3/c1-24-19-10-6-18(7-11-19)21(23)25-20-8-4-16(5-9-20)2-3-17-12-14-22-15-13-17/h2-15H,1H3/b3-2+.
What are the key properties of [4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate?
[4-[(E)-2-pyridin-4-ylethenyl]phenyl] 4-methoxybenzoate has a molecular weight of 331.37 g/mol, XLogP of 4.48, 5 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-methoxybenzoate is sourced from PubChem (CID 15001984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).