[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate

C25H18N2O2 — CID 175448130

IUPAC[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C25H18N2O2/c1-2-24(28)29-21-15-9-14-20(16-21)23-17-22(18-10-5-3-6-11-18)26-25(27-23)19-12-7-4-8-13-19/h2-17H,1H2
InChIKeyBIVBNAXOTWNTRZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.57
Rot. Bonds5

About [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate

[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate (PubChem CID 175448130) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate
PubChem CID175448130
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C25H18N2O2/c1-2-24(28)29-21-15-9-14-20(16-21)23-17-22(18-10-5-3-6-11-18)26-25(27-23)19-12-7-4-8-13-19/h2-17H,1H2
InChIKeyBIVBNAXOTWNTRZ-UHFFFAOYSA-N
XLogP5.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxyphenyl)phenol;[3-(3-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160578050
[3-(2-chlorophenyl)phenyl] prop-2-enoate
CID 174588124
(3-hydroxy-4-phenylphenyl) prop-2-enoate
CID 175065018
[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate
CID 153305203
2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157416880
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
(3-fluorophenyl) prop-2-enoate
CID 21098293
(3-carbonochloridoyloxyphenyl) prop-2-enoate
CID 174628554
(3-chlorophenyl) prop-2-enoate
CID 10241458
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 154613695

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate?
The IUPAC name of [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate (CID 175448130) is [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate?
The canonical SMILES for [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate?
The InChIKey is BIVBNAXOTWNTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2/c1-2-24(28)29-21-15-9-14-20(16-21)23-17-22(18-10-5-3-6-11-18)26-25(27-23)19-12-7-4-8-13-19/h2-17H,1H2.
What are the key properties of [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate?
[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 175448130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).