5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one

C63H61BrF2N2O3 — CID 157218580

IUPAC5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one
SMILESCc1ccc(CC(=O)CCCc2ccc(-c3ccc(F)nc3F)cc2)cc1.Cc1ccc(CC(=O)CCCc2ccc(-c3cccnc3)cc2)cc1.O=C(CCCc1ccc(Br)cc1)Cc1ccccc1
InChIInChI=1S/C23H21F2NO.C23H23NO.C17H17BrO/c1-16-5-7-18(8-6-16)15-20(27)4-2-3-17-9-11-19(12-10-17)21-13-14-22(24)26-23(21)25;1-18-7-9-20(10-8-18)16-23(25)6-2-4-19-11-13-21(14-12-19)22-5-3-15-24-17-22;18-16-11-9-14(10-12-16)7-4-8-17(19)13-15-5-2-1-3-6-15/h5-14H,2-4,15H2,1H3;3,5,7-15,17H,2,4,6,16H2,1H3;1-3,5-6,9-12H,4,7-8,13H2
InChIKeyASSDPCXGXJWCME-UHFFFAOYSA-N
MW1012.09 g/mol
LogP15.24
Rot. Bonds20

About 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one

5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one (PubChem CID 157218580) has the molecular formula C63H61BrF2N2O3 and a molecular weight of 1012.09 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one
PubChem CID157218580
Molecular FormulaC63H61BrF2N2O3
Molecular Weight1012.09 g/mol
Exact Mass1010.38
IUPAC Name5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one
SMILESCc1ccc(CC(=O)CCCc2ccc(-c3ccc(F)nc3F)cc2)cc1.Cc1ccc(CC(=O)CCCc2ccc(-c3cccnc3)cc2)cc1.O=C(CCCc1ccc(Br)cc1)Cc1ccccc1
InChIInChI=1S/C23H21F2NO.C23H23NO.C17H17BrO/c1-16-5-7-18(8-6-16)15-20(27)4-2-3-17-9-11-19(12-10-17)21-13-14-22(24)26-23(21)25;1-18-7-9-20(10-8-18)16-23(25)6-2-4-19-11-13-21(14-12-19)22-5-3-15-24-17-22;18-16-11-9-14(10-12-16)7-4-8-17(19)13-15-5-2-1-3-6-15/h5-14H,2-4,15H2,1H3;3,5,7-15,17H,2,4,6,16H2,1H3;1-3,5-6,9-12H,4,7-8,13H2
InChIKeyASSDPCXGXJWCME-UHFFFAOYSA-N
XLogP15.24
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.09
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one?
The IUPAC name of 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one (CID 157218580) is 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one?
The canonical SMILES for 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one is Cc1ccc(CC(=O)CCCc2ccc(-c3ccc(F)nc3F)cc2)cc1.Cc1ccc(CC(=O)CCCc2ccc(-c3cccnc3)cc2)cc1.O=C(CCCc1ccc(Br)cc1)Cc1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one?
The InChIKey is ASSDPCXGXJWCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO.C23H23NO.C17H17BrO/c1-16-5-7-18(8-6-16)15-20(27)4-2-3-17-9-11-19(12-10-17)21-13-14-22(24)26-23(21)25;1-18-7-9-20(10-8-18)16-23(25)6-2-4-19-11-13-21(14-12-19)22-5-3-15-24-17-22;18-16-11-9-14(10-12-16)7-4-8-17(19)13-15-5-2-1-3-6-15/h5-14H,2-4,15H2,1H3;3,5,7-15,17H,2,4,6,16H2,1H3;1-3,5-6,9-12H,4,7-8,13H2.
What are the key properties of 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one?
5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one has a molecular weight of 1012.09 g/mol, XLogP of 15.24, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-phenylpentan-2-one;5-[4-(2,6-difluoro-3-pyridinyl)phenyl]-1-(4-methylphenyl)pentan-2-one;1-(4-methylphenyl)-5-(4-pyridin-3-ylphenyl)pentan-2-one is sourced from PubChem (CID 157218580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).