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

C30H26FNO3 — CID 66667204

IUPACmethyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)c2)cc1F
InChIInChI=1S/C30H26FNO3/c1-19-7-4-5-10-25(19)27(18-29(33)24-13-14-32-20(2)15-24)23-9-6-8-21(16-23)22-11-12-26(28(31)17-22)30(34)35-3/h4-17,27H,18H2,1-3H3
InChIKeyGHTJPTZUBSKKFP-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.70
Rot. Bonds7

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

methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate (PubChem CID 66667204) has the molecular formula C30H26FNO3 and a molecular weight of 467.54 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
PubChem CID66667204
Molecular FormulaC30H26FNO3
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Namemethyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)c2)cc1F
InChIInChI=1S/C30H26FNO3/c1-19-7-4-5-10-25(19)27(18-29(33)24-13-14-32-20(2)15-24)23-9-6-8-21(16-23)22-11-12-26(28(31)17-22)30(34)35-3/h4-17,27H,18H2,1-3H3
InChIKeyGHTJPTZUBSKKFP-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
CID 173039146
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one
CID 66666321
2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
CID 66666137
3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66668722
methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate
CID 66666126
(3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339525
(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid
CID 67015514
4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
CID 66666575
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339531
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
CID 66668660

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate (CID 66667204) is methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate is COC(=O)c1ccc(-c2cccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)c2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
The InChIKey is GHTJPTZUBSKKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO3/c1-19-7-4-5-10-25(19)27(18-29(33)24-13-14-32-20(2)15-24)23-9-6-8-21(16-23)22-11-12-26(28(31)17-22)30(34)35-3/h4-17,27H,18H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate?
methyl 2-fluoro-4-[3-[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-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate is sourced from PubChem (CID 66667204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).