3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

C28H30F2N2O6 — CID 145200694

IUPAC3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
SMILESC=C(COc1ccc(F)c(F)c1)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O
InChIInChI=1S/C28H30F2N2O6/c1-6-7-9-20-23(24-21(35-4)10-8-11-22(24)36-5)26(33)25(27(34)32-20)28(31-3)38-16(2)15-37-17-12-13-18(29)19(30)14-17/h8,10-14H,2,6-7,9,15H2,1,3-5H3,(H2,32,33,34)/b31-28-
InChIKeyDVTXWZLOWPJDOW-PNOGMODKSA-N
MW528.55 g/mol
LogP5.37
Rot. Bonds11

About 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (PubChem CID 145200694) has the molecular formula C28H30F2N2O6 and a molecular weight of 528.55 g/mol. Its IUPAC name is 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

Molecular Properties

Compound Name3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
PubChem CID145200694
Molecular FormulaC28H30F2N2O6
Molecular Weight528.55 g/mol
Exact Mass528.21
IUPAC Name3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
SMILESC=C(COc1ccc(F)c(F)c1)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O
InChIInChI=1S/C28H30F2N2O6/c1-6-7-9-20-23(24-21(35-4)10-8-11-22(24)36-5)26(33)25(27(34)32-20)28(31-3)38-16(2)15-37-17-12-13-18(29)19(30)14-17/h8,10-14H,2,6-7,9,15H2,1,3-5H3,(H2,32,33,34)/b31-28-
InChIKeyDVTXWZLOWPJDOW-PNOGMODKSA-N
XLogP5.37
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200679
3-(3-methyl-1,2-oxazol-5-yl)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200825
but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione
CID 145200854
propyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200805
4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200913
3-(3,4-difluorophenyl)prop-1-en-2-yl 6-butyl-4-hydroxy-N-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboximidate
CID 145200809
4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200850
6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 129032147
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(1-phenylethenyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 145296579
6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106228
6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 129032211
3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200750

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The IUPAC name of 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (CID 145200694) is 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.
What is the SMILES notation for 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The canonical SMILES for 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is C=C(COc1ccc(F)c(F)c1)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O.
What is the InChIKey of 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The InChIKey is DVTXWZLOWPJDOW-PNOGMODKSA-N. The full InChI is InChI=1S/C28H30F2N2O6/c1-6-7-9-20-23(24-21(35-4)10-8-11-22(24)36-5)26(33)25(27(34)32-20)28(31-3)38-16(2)15-37-17-12-13-18(29)19(30)14-17/h8,10-14H,2,6-7,9,15H2,1,3-5H3,(H2,32,33,34)/b31-28-.
What are the key properties of 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate has a molecular weight of 528.55 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is sourced from PubChem (CID 145200694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).