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

C30H18FN3O4 — CID 122188915

IUPAC2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc([N+](=O)[O-])cc2)nc(Cc2ccc(F)cc2)n1
InChIInChI=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
InChIKeyXVJIHJLUSGGIAV-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.71
Rot. Bonds5

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 Name2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
PubChem CID122188915
Molecular FormulaC30H18FN3O4
Molecular Weight503.49 g/mol
Exact Mass503.13
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc([N+](=O)[O-])cc2)nc(Cc2ccc(F)cc2)n1
InChIInChI=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
InChIKeyXVJIHJLUSGGIAV-UHFFFAOYSA-N
XLogP6.71
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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).