N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide

C22H20ClNO5 — CID 91973446

IUPACN-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C22H20ClNO5/c1-13-11-19(25)21(22(27)29-13)18(14-3-9-17(28-2)10-4-14)12-20(26)24-16-7-5-15(23)6-8-16/h3-11,18,25H,12H2,1-2H3,(H,24,26)
InChIKeyLSLZFKKCTGLUNW-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.48
Rot. Bonds6

About N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide

N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 91973446) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID91973446
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC NameN-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C22H20ClNO5/c1-13-11-19(25)21(22(27)29-13)18(14-3-9-17(28-2)10-4-14)12-20(26)24-16-7-5-15(23)6-8-16/h3-11,18,25H,12H2,1-2H3,(H,24,26)
InChIKeyLSLZFKKCTGLUNW-UHFFFAOYSA-N
XLogP4.48
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973448
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
CID 124890926
N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973487
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 124891621
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(4-methoxyphenyl)acetamide
CID 9335614
(3S)-3-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 740869
(3R)-3-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 740870
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 124891209
3-(2-hydroxy-4-methylphenyl)-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 2902940

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide (CID 91973446) is N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is LSLZFKKCTGLUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-13-11-19(25)21(22(27)29-13)18(14-3-9-17(28-2)10-4-14)12-20(26)24-16-7-5-15(23)6-8-16/h3-11,18,25H,12H2,1-2H3,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide?
N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 413.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 91973446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).