(2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide

C28H33NO4 — CID 100946332

IUPAC(2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
SMILESCOc1ccc2cc([C@H](C)C(=O)NCC[C@]3(C)Cc4c(C)c(O)c(C)c(C)c4O3)ccc2c1
InChIInChI=1S/C28H33NO4/c1-16-17(2)26-24(19(4)25(16)30)15-28(5,33-26)11-12-29-27(31)18(3)20-7-8-22-14-23(32-6)10-9-21(22)13-20/h7-10,13-14,18,30H,11-12,15H2,1-6H3,(H,29,31)/t18-,28+/m0/s1
InChIKeyZBVQBLJXKSYUIV-XDBZFTIUSA-N
MW447.58 g/mol
LogP5.48
Rot. Bonds6

About (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide

(2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide (PubChem CID 100946332) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
PubChem CID100946332
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name(2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
SMILESCOc1ccc2cc([C@H](C)C(=O)NCC[C@]3(C)Cc4c(C)c(O)c(C)c(C)c4O3)ccc2c1
InChIInChI=1S/C28H33NO4/c1-16-17(2)26-24(19(4)25(16)30)15-28(5,33-26)11-12-29-27(31)18(3)20-7-8-22-14-23(32-6)10-9-21(22)13-20/h7-10,13-14,18,30H,11-12,15H2,1-6H3,(H,29,31)/t18-,28+/m0/s1
InChIKeyZBVQBLJXKSYUIV-XDBZFTIUSA-N
XLogP5.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 100946335
(2S)-N-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9207324
(5-hydroxy-3,4,6,7-tetramethyl-2H-1-benzofuran-3-yl)methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10622710
(2S)-N-(2-hydroxypropyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 110901591
N-[2-(ethylamino)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 119505947
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 27770310
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
N-[2-(4-ethoxyphenoxy)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 42917740
(2R)-2-(6-methoxynaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 95247391
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 25316643
[2-(6-methoxynaphthalen-2-yl)propanoylamino]methyl methanesulfonate
CID 18682703

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide?
The IUPAC name of (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide (CID 100946332) is (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide is COc1ccc2cc([C@H](C)C(=O)NCC[C@]3(C)Cc4c(C)c(O)c(C)c(C)c4O3)ccc2c1.
What is the InChIKey of (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide?
The InChIKey is ZBVQBLJXKSYUIV-XDBZFTIUSA-N. The full InChI is InChI=1S/C28H33NO4/c1-16-17(2)26-24(19(4)25(16)30)15-28(5,33-26)11-12-29-27(31)18(3)20-7-8-22-14-23(32-6)10-9-21(22)13-20/h7-10,13-14,18,30H,11-12,15H2,1-6H3,(H,29,31)/t18-,28+/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide?
(2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide has a molecular weight of 447.58 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl]ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide is sourced from PubChem (CID 100946332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).