methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate

C25H25NO4 — CID 159369348

IUPACmethyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(CC(=O)c2nc(-c3ccc(CO)cc3)ccc2C)c(C)c1
InChIInChI=1S/C25H25NO4/c1-15-5-10-22(19-8-6-18(14-27)7-9-19)26-24(15)23(28)13-21-16(2)11-20(12-17(21)3)25(29)30-4/h5-12,27H,13-14H2,1-4H3
InChIKeyLJNVIGXNLXVRIJ-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.38
Rot. Bonds6

About methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate

methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate (PubChem CID 159369348) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate
PubChem CID159369348
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Namemethyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(CC(=O)c2nc(-c3ccc(CO)cc3)ccc2C)c(C)c1
InChIInChI=1S/C25H25NO4/c1-15-5-10-22(19-8-6-18(14-27)7-9-19)26-24(15)23(28)13-21-16(2)11-20(12-17(21)3)25(29)30-4/h5-12,27H,13-14H2,1-4H3
InChIKeyLJNVIGXNLXVRIJ-UHFFFAOYSA-N
XLogP4.38
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate with MolForge

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Related Compounds

methyl 3-methyl-6-phenylpyridine-2-carboxylate
CID 118174962
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726
methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
CID 172648616
methyl 3-(hydroxymethyl)-5-(5-methyl-1H-indazol-4-yl)benzoate
CID 146457057
methyl 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzoate
CID 99965462
methyl 6-(3-ethynylphenyl)-3-methylpyridine-2-carboxylate
CID 144793747
methyl 4-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylpyrimidine-2-carboxylate
CID 107232375
methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
3-methyl-6-phenylpyridine-2-carboxylic acid
CID 71435914
methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 58120155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate (CID 159369348) is methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(CC(=O)c2nc(-c3ccc(CO)cc3)ccc2C)c(C)c1.
What is the InChIKey of methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate?
The InChIKey is LJNVIGXNLXVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-15-5-10-22(19-8-6-18(14-27)7-9-19)26-24(15)23(28)13-21-16(2)11-20(12-17(21)3)25(29)30-4/h5-12,27H,13-14H2,1-4H3.
What are the key properties of methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate?
methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate has a molecular weight of 403.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[6-[4-(hydroxymethyl)phenyl]-3-methyl-2-pyridinyl]-2-oxoethyl]-3,5-dimethylbenzoate is sourced from PubChem (CID 159369348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).