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

C30H18BrFN2O2 — CID 122188909

IUPAC2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(Br)cc2)nc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C30H18BrFN2O2/c31-21-10-7-20(8-11-21)26-17-27(34-29(33-26)15-18-5-12-22(32)13-6-18)25-16-24-23-4-2-1-3-19(23)9-14-28(24)36-30(25)35/h1-14,16-17H,15H2
InChIKeyPNFKOJCZXAOKNO-UHFFFAOYSA-N
MW537.39 g/mol
LogP7.56
Rot. Bonds4

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

2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one (PubChem CID 122188909) has the molecular formula C30H18BrFN2O2 and a molecular weight of 537.39 g/mol. Its IUPAC name is 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one
PubChem CID122188909
Molecular FormulaC30H18BrFN2O2
Molecular Weight537.39 g/mol
Exact Mass536.05
IUPAC Name2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(Br)cc2)nc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C30H18BrFN2O2/c31-21-10-7-20(8-11-21)26-17-27(34-29(33-26)15-18-5-12-22(32)13-6-18)25-16-24-23-4-2-1-3-19(23)9-14-28(24)36-30(25)35/h1-14,16-17H,15H2
InChIKeyPNFKOJCZXAOKNO-UHFFFAOYSA-N
XLogP7.56
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.39
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
CID 122188915
2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
CID 155812709
2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 2185414
2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
CID 102171378
N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 16917551
2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one
CID 11462739
2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 3357378
2-iodobenzo[f]chromen-3-one
CID 71734520
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
CID 20904250

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one (CID 122188909) is 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(Br)cc2)nc(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one?
The InChIKey is PNFKOJCZXAOKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrFN2O2/c31-21-10-7-20(8-11-21)26-17-27(34-29(33-26)15-18-5-12-22(32)13-6-18)25-16-24-23-4-2-1-3-19(23)9-14-28(24)36-30(25)35/h1-14,16-17H,15H2.
What are the key properties of 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one?
2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one has a molecular weight of 537.39 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 122188909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).