[phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate

C27H21NO3 — CID 175341483

IUPAC[phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1-c1ccncc1)OC(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C27H21NO3/c29-26(16-15-21-9-7-8-14-25(21)22-17-19-28-20-18-22)31-27(23-10-3-1-4-11-23)30-24-12-5-2-6-13-24/h1-20,27H/b16-15+
InChIKeyMMMJYUZSZGLMCY-FOCLMDBBSA-N
MW407.47 g/mol
LogP6.08
Rot. Bonds7

About [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate

[phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate (PubChem CID 175341483) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate
PubChem CID175341483
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name[phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1-c1ccncc1)OC(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C27H21NO3/c29-26(16-15-21-9-7-8-14-25(21)22-17-19-28-20-18-22)31-27(23-10-3-1-4-11-23)30-24-12-5-2-6-13-24/h1-20,27H/b16-15+
InChIKeyMMMJYUZSZGLMCY-FOCLMDBBSA-N
XLogP6.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 175341488
(E)-4-(2-pyridin-4-ylphenyl)but-3-enoic acid
CID 19926633
(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
(E)-3-(2-fluoro-3-pyridin-4-ylphenyl)prop-2-enoic acid
CID 46315662
4-[2-(2-phenylphenyl)ethenyl]pyridine
CID 141095127
sodium (E)-3-(2-phenylphenyl)prop-2-enoate
CID 171935641
1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 56793354
3-(5-fluoro-2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177433
bis[bromo(phenyl)methyl] but-2-enedioate
CID 54262227
pyridin-3-yl 3-(2-methoxyphenyl)prop-2-enoate
CID 4990417
benzhydryl pyridine-4-carboxylate
CID 891439
1-phenyl-2-[(E)-2-(2-phenylphenyl)ethenyl]benzene
CID 13307769

Frequently Asked Questions

What is the IUPAC name of [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate?
The IUPAC name of [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate (CID 175341483) is [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate.
What is the SMILES notation for [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate?
The canonical SMILES for [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate is O=C(/C=C/c1ccccc1-c1ccncc1)OC(Oc1ccccc1)c1ccccc1.
What is the InChIKey of [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate?
The InChIKey is MMMJYUZSZGLMCY-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H21NO3/c29-26(16-15-21-9-7-8-14-25(21)22-17-19-28-20-18-22)31-27(23-10-3-1-4-11-23)30-24-12-5-2-6-13-24/h1-20,27H/b16-15+.
What are the key properties of [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate?
[phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenoxy(phenyl)methyl] (E)-3-(2-pyridin-4-ylphenyl)prop-2-enoate is sourced from PubChem (CID 175341483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).