3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one

C24H16FN3O — CID 122458884

IUPAC3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESC#Cc1ccc(-n2c(/C=C/c3ccc(CF)cc3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C24H16FN3O/c1-2-17-9-12-20(13-10-17)28-22(14-11-18-5-7-19(16-25)8-6-18)27-23-21(24(28)29)4-3-15-26-23/h1,3-15H,16H2/b14-11+
InChIKeyIPJJDPSWTFGEHD-SDNWHVSQSA-N
MW381.41 g/mol
LogP4.40
Rot. Bonds4

About 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one

3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 122458884) has the molecular formula C24H16FN3O and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID122458884
Molecular FormulaC24H16FN3O
Molecular Weight381.41 g/mol
Exact Mass381.13
IUPAC Name3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESC#Cc1ccc(-n2c(/C=C/c3ccc(CF)cc3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C24H16FN3O/c1-2-17-9-12-20(13-10-17)28-22(14-11-18-5-7-19(16-25)8-6-18)27-23-21(24(28)29)4-3-15-26-23/h1,3-15H,16H2/b14-11+
InChIKeyIPJJDPSWTFGEHD-SDNWHVSQSA-N
XLogP4.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one (CID 122458884) is 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one is C#Cc1ccc(-n2c(/C=C/c3ccc(CF)cc3)nc3ncccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is IPJJDPSWTFGEHD-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H16FN3O/c1-2-17-9-12-20(13-10-17)28-22(14-11-18-5-7-19(16-25)8-6-18)27-23-21(24(28)29)4-3-15-26-23/h1,3-15H,16H2/b14-11+.
What are the key properties of 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one?
3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 381.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)-2-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 122458884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).