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

C30H26FNO3 — CID 66668747

IUPACmethyl 2-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)cc1F
InChIInChI=1S/C30H26FNO3/c1-19-6-4-5-7-25(19)27(18-29(33)24-14-15-32-20(2)16-24)22-10-8-21(9-11-22)23-12-13-26(28(31)17-23)30(34)35-3/h4-17,27H,18H2,1-3H3
InChIKeyNTRWSFIJLKQDOR-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.70
Rot. Bonds7

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

methyl 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate (PubChem CID 66668747) has the molecular formula C30H26FNO3 and a molecular weight of 467.54 g/mol. Its IUPAC name is methyl 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
PubChem CID66668747
Molecular FormulaC30H26FNO3
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Namemethyl 2-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)cc1F
InChIInChI=1S/C30H26FNO3/c1-19-6-4-5-7-25(19)27(18-29(33)24-14-15-32-20(2)16-24)22-10-8-21(9-11-22)23-12-13-26(28(31)17-23)30(34)35-3/h4-17,27H,18H2,1-3H3
InChIKeyNTRWSFIJLKQDOR-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 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate (CID 66668747) is methyl 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The canonical SMILES for methyl 2-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)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The InChIKey is NTRWSFIJLKQDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO3/c1-19-6-4-5-7-25(19)27(18-29(33)24-14-15-32-20(2)16-24)22-10-8-21(9-11-22)23-12-13-26(28(31)17-23)30(34)35-3/h4-17,27H,18H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
methyl 2-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 2-fluoro-4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate is sourced from PubChem (CID 66668747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).