propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate

C25H27NO3 — CID 23328603

IUPACpropyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate
SMILESCCCOC(=O)c1cccc(-c2cn(C)cc(CCCc3ccccc3)c2=O)c1
InChIInChI=1S/C25H27NO3/c1-3-15-29-25(28)21-13-8-12-20(16-21)23-18-26(2)17-22(24(23)27)14-7-11-19-9-5-4-6-10-19/h4-6,8-10,12-13,16-18H,3,7,11,14-15H2,1-2H3
InChIKeyMTRKAPXXLCUKNO-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.79
Rot. Bonds8

About propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate

propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate (PubChem CID 23328603) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate
PubChem CID23328603
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namepropyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate
SMILESCCCOC(=O)c1cccc(-c2cn(C)cc(CCCc3ccccc3)c2=O)c1
InChIInChI=1S/C25H27NO3/c1-3-15-29-25(28)21-13-8-12-20(16-21)23-18-26(2)17-22(24(23)27)14-7-11-19-9-5-4-6-10-19/h4-6,8-10,12-13,16-18H,3,7,11,14-15H2,1-2H3
InChIKeyMTRKAPXXLCUKNO-UHFFFAOYSA-N
XLogP4.79
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10443536
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propyl 3-acetylbenzoate
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butyl 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179722
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
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CID 140608717

Frequently Asked Questions

What is the IUPAC name of propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate?
The IUPAC name of propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate (CID 23328603) is propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate.
What is the SMILES notation for propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate?
The canonical SMILES for propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate is CCCOC(=O)c1cccc(-c2cn(C)cc(CCCc3ccccc3)c2=O)c1.
What is the InChIKey of propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate?
The InChIKey is MTRKAPXXLCUKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-3-15-29-25(28)21-13-8-12-20(16-21)23-18-26(2)17-22(24(23)27)14-7-11-19-9-5-4-6-10-19/h4-6,8-10,12-13,16-18H,3,7,11,14-15H2,1-2H3.
What are the key properties of propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate?
propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate has a molecular weight of 389.50 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[1-methyl-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 23328603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).