methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate

C30H26FNO3 — CID 66666683

IUPACmethyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)c(F)c1
InChIInChI=1S/C30H26FNO3/c1-19-6-4-5-7-25(19)27(18-29(33)23-14-15-32-20(2)16-23)22-10-8-21(9-11-22)26-13-12-24(17-28(26)31)30(34)35-3/h4-17,27H,18H2,1-3H3
InChIKeyPTSNRKFPUYBBAY-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.70
Rot. Bonds7

About methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate

methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate (PubChem CID 66666683) has the molecular formula C30H26FNO3 and a molecular weight of 467.54 g/mol. Its IUPAC name is methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
PubChem CID66666683
Molecular FormulaC30H26FNO3
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Namemethyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)c(F)c1
InChIInChI=1S/C30H26FNO3/c1-19-6-4-5-7-25(19)27(18-29(33)23-14-15-32-20(2)16-23)22-10-8-21(9-11-22)26-13-12-24(17-28(26)31)30(34)35-3/h4-17,27H,18H2,1-3H3
InChIKeyPTSNRKFPUYBBAY-UHFFFAOYSA-N
XLogP6.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate (CID 66666683) is methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The InChIKey is PTSNRKFPUYBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO3/c1-19-6-4-5-7-25(19)27(18-29(33)23-14-15-32-20(2)16-23)22-10-8-21(9-11-22)26-13-12-24(17-28(26)31)30(34)35-3/h4-17,27H,18H2,1-3H3.
What are the key properties of methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate has a molecular weight of 467.54 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate is sourced from PubChem (CID 66666683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).