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

C22H20FNO6 — CID 91973487

IUPACN-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)cc1O
InChIInChI=1S/C22H20FNO6/c1-12-8-18(26)21(22(28)30-12)16(13-6-7-19(29-2)17(25)9-13)11-20(27)24-15-5-3-4-14(23)10-15/h3-10,16,25-26H,11H2,1-2H3,(H,24,27)
InChIKeyURJPQDLQUQBJLY-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.67
Rot. Bonds6

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

N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide (PubChem CID 91973487) has the molecular formula C22H20FNO6 and a molecular weight of 413.40 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
PubChem CID91973487
Molecular FormulaC22H20FNO6
Molecular Weight413.40 g/mol
Exact Mass413.13
IUPAC NameN-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)cc1O
InChIInChI=1S/C22H20FNO6/c1-12-8-18(26)21(22(28)30-12)16(13-6-7-19(29-2)17(25)9-13)11-20(27)24-15-5-3-4-14(23)10-15/h3-10,16,25-26H,11H2,1-2H3,(H,24,27)
InChIKeyURJPQDLQUQBJLY-UHFFFAOYSA-N
XLogP3.67
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
CID 124890926
N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 91973446
N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
CID 125429996
(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
(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891519
3-amino-N-(3-hydroxy-4-methoxyphenyl)-3-phenylpropanamide
CID 43710838
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
CID 7592456
2-(3-fluoroanilino)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 62131901
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
2-anilino-N-(3-hydroxy-4-methoxyphenyl)acetamide
CID 60860600
N-(3-fluorophenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 51178406

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide?
The IUPAC name of N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide (CID 91973487) is N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide.
What is the SMILES notation for N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide?
The canonical SMILES for N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide is COc1ccc(C(CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)cc1O.
What is the InChIKey of N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide?
The InChIKey is URJPQDLQUQBJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO6/c1-12-8-18(26)21(22(28)30-12)16(13-6-7-19(29-2)17(25)9-13)11-20(27)24-15-5-3-4-14(23)10-15/h3-10,16,25-26H,11H2,1-2H3,(H,24,27).
What are the key properties of N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide?
N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide has a molecular weight of 413.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide is sourced from PubChem (CID 91973487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).