2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one

C23H20N2O2 — CID 56847693

IUPAC2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one
SMILESCCOc1ccc(C#Cc2ccc(C(C)C(=O)c3cncnc3)cc2)cc1
InChIInChI=1S/C23H20N2O2/c1-3-27-22-12-8-19(9-13-22)5-4-18-6-10-20(11-7-18)17(2)23(26)21-14-24-16-25-15-21/h6-17H,3H2,1-2H3
InChIKeyCEALVVPYCZJPSM-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.26
Rot. Bonds5

About 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one

2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one (PubChem CID 56847693) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one
PubChem CID56847693
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one
SMILESCCOc1ccc(C#Cc2ccc(C(C)C(=O)c3cncnc3)cc2)cc1
InChIInChI=1S/C23H20N2O2/c1-3-27-22-12-8-19(9-13-22)5-4-18-6-10-20(11-7-18)17(2)23(26)21-14-24-16-25-15-21/h6-17H,3H2,1-2H3
InChIKeyCEALVVPYCZJPSM-UHFFFAOYSA-N
XLogP4.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]hex-1-en-3-one
CID 159134115
1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea
CID 56924989
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
5-bromo-N-[1-(4-ethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 51292691
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 11380154
3-(4-ethoxyphenyl)-4-methylpentanamide
CID 112508295
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one
CID 148789418
methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
CID 66634887
1-[4-(4-ethoxyphenyl)phenyl]ethyl propanoate
CID 139693405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one (CID 56847693) is 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one is CCOc1ccc(C#Cc2ccc(C(C)C(=O)c3cncnc3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one?
The InChIKey is CEALVVPYCZJPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-3-27-22-12-8-19(9-13-22)5-4-18-6-10-20(11-7-18)17(2)23(26)21-14-24-16-25-15-21/h6-17H,3H2,1-2H3.
What are the key properties of 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one?
2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one has a molecular weight of 356.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 56847693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).