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

C₃₀H₁₈FN₃O₄ — CID 122188915

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

2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one (PubChem CID 122188915) has the molecular formula C₃₀H₁₈FN₃O₄ and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
• PubChem CID: 122188915
• Molecular Formula: C₃₀H₁₈FN₃O₄
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
• SMILES: O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc([N+](=O)[O-])cc2)nc(Cc2ccc(F)cc2)n1
• InChI: InChI=1S/C30H18FN3O4/c31-21-10-5-18(6-11-21)15-29-32-26(20-7-12-22(13-8-20)34(36)37)17-27(33-29)25-16-24-23-4-2-1-3-19(23)9-14-28(24)38-30(25)35/h1-14,16-17H,15H2
• InChIKey: XVJIHJLUSGGIAV-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 99.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one?

The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one (CID 122188915) is 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one.

What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one?

The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc([N+](=O)[O-])cc2)nc(Cc2ccc(F)cc2)n1.

What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one?

The InChIKey is XVJIHJLUSGGIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18FN3O4/c31-21-10-5-18(6-11-21)15-29-32-26(20-7-12-22(13-8-20)34(36)37)17-27(33-29)25-16-24-23-4-2-1-3-19(23)9-14-28(24)38-30(25)35/h1-14,16-17H,15H2.

What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one?

2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one has a molecular weight of 503.49 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 122188915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122188915 — identifiers, structure, computed properties (public domain)

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