2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one

C31H21FN2O3 — CID 122188864

IUPAC2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
SMILESCOc1cccc(-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc(Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C31H21FN2O3/c1-36-23-7-4-6-21(16-23)27-18-28(34-30(33-27)15-19-9-12-22(32)13-10-19)26-17-25-24-8-3-2-5-20(24)11-14-29(25)37-31(26)35/h2-14,16-18H,15H2,1H3
InChIKeyOTJYYEPDARIPAU-UHFFFAOYSA-N
MW488.52 g/mol
LogP6.81
Rot. Bonds5

About 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one

2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one (PubChem CID 122188864) has the molecular formula C31H21FN2O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
PubChem CID122188864
Molecular FormulaC31H21FN2O3
Molecular Weight488.52 g/mol
Exact Mass488.15
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
SMILESCOc1cccc(-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc(Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C31H21FN2O3/c1-36-23-7-4-6-21(16-23)27-18-28(34-30(33-27)15-19-9-12-22(32)13-10-19)26-17-25-24-8-3-2-5-20(24)11-14-29(25)37-31(26)35/h2-14,16-18H,15H2,1H3
InChIKeyOTJYYEPDARIPAU-UHFFFAOYSA-N
XLogP6.81
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one (CID 122188864) is 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one is COc1cccc(-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc(Cc3ccc(F)cc3)n2)c1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one?
The InChIKey is OTJYYEPDARIPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN2O3/c1-36-23-7-4-6-21(16-23)27-18-28(34-30(33-27)15-19-9-12-22(32)13-10-19)26-17-25-24-8-3-2-5-20(24)11-14-29(25)37-31(26)35/h2-14,16-18H,15H2,1H3.
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one?
2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one has a molecular weight of 488.52 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-6-(3-methoxyphenyl)pyrimidin-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 122188864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).