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

C29H31ClN2O5 — CID 145200750

IUPAC3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
SMILESC=C(Cc1ccc(Cl)cc1)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(C2CCCC2)[nH]c1=O
InChIInChI=1S/C29H31ClN2O5/c1-17(16-18-12-14-20(30)15-13-18)37-29(31-2)25-27(33)24(23-21(35-3)10-7-11-22(23)36-4)26(32-28(25)34)19-8-5-6-9-19/h7,10-15,19H,1,5-6,8-9,16H2,2-4H3,(H2,32,33,34)/b31-29-
InChIKeyVNBWKCOTKKASPJ-YCNYHXFESA-N
MW523.03 g/mol
LogP6.23
Rot. Bonds8

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

3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (PubChem CID 145200750) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

Molecular Properties

Compound Name3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
PubChem CID145200750
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Name3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
SMILESC=C(Cc1ccc(Cl)cc1)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(C2CCCC2)[nH]c1=O
InChIInChI=1S/C29H31ClN2O5/c1-17(16-18-12-14-20(30)15-13-18)37-29(31-2)25-27(33)24(23-21(35-3)10-7-11-22(23)36-4)26(32-28(25)34)19-8-5-6-9-19/h7,10-15,19H,1,5-6,8-9,16H2,2-4H3,(H2,32,33,34)/b31-29-
InChIKeyVNBWKCOTKKASPJ-YCNYHXFESA-N
XLogP6.23
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)prop-1-en-2-yl 5-(2,6-dimethoxy-4-phosphanylphenyl)-6-(ethoxymethyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200915
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
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
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
propyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200805
6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 129032002
2-(2-chloro-6-methoxyphenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136775591
N'-[2-(5-chloro-2-pyridinyl)acetyl]-5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-4-hydroxy-2-oxo-1H-pyridine-3-carbohydrazide
CID 164673215
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
3-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-4-hydroxy-1H-pyridin-2-one
CID 137106162
5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 129032355

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The IUPAC name of 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) is 3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.
What is the SMILES notation for 3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The canonical SMILES for 3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is C=C(Cc1ccc(Cl)cc1)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(C2CCCC2)[nH]c1=O.
What is the InChIKey of 3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
The InChIKey is VNBWKCOTKKASPJ-YCNYHXFESA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-17(16-18-12-14-20(30)15-13-18)37-29(31-2)25-27(33)24(23-21(35-3)10-7-11-22(23)36-4)26(32-28(25)34)19-8-5-6-9-19/h7,10-15,19H,1,5-6,8-9,16H2,2-4H3,(H2,32,33,34)/b31-29-.
What are the key properties of 3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?
3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate has a molecular weight of 523.03 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is sourced from PubChem (CID 145200750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).