methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate

C22H19NO6 — CID 54751202

IUPACmethyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(C)c(=O)c(-c3ccc(C(=O)OC)cc3)c2O)cc1
InChIInChI=1S/C22H19NO6/c1-23-12-17(13-4-8-15(9-5-13)21(26)28-2)19(24)18(20(23)25)14-6-10-16(11-7-14)22(27)29-3/h4-12,24H,1-3H3
InChIKeyPMMWVYOSAAPICT-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate

methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate (PubChem CID 54751202) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate
PubChem CID54751202
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Namemethyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(C)c(=O)c(-c3ccc(C(=O)OC)cc3)c2O)cc1
InChIInChI=1S/C22H19NO6/c1-23-12-17(13-4-8-15(9-5-13)21(26)28-2)19(24)18(20(23)25)14-6-10-16(11-7-14)22(27)29-3/h4-12,24H,1-3H3
InChIKeyPMMWVYOSAAPICT-UHFFFAOYSA-N
XLogP3.00
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzoate
CID 118537997
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate
CID 10025561
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
CID 122204693
methyl 4-[3-hydroxy-4-(4-methoxycarbonylphenyl)-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzoate
CID 135403232
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate?
The IUPAC name of methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate (CID 54751202) is methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate is COC(=O)c1ccc(-c2cn(C)c(=O)c(-c3ccc(C(=O)OC)cc3)c2O)cc1.
What is the InChIKey of methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate?
The InChIKey is PMMWVYOSAAPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-23-12-17(13-4-8-15(9-5-13)21(26)28-2)19(24)18(20(23)25)14-6-10-16(11-7-14)22(27)29-3/h4-12,24H,1-3H3.
What are the key properties of methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate?
methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate has a molecular weight of 393.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-hydroxy-5-(4-methoxycarbonylphenyl)-1-methyl-6-oxo-3-pyridinyl]benzoate is sourced from PubChem (CID 54751202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).