N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide

C21H24N2O5 — CID 59057363

IUPACN-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]3C)cc1
InChIInChI=1S/C21H24N2O5/c1-12-5-7-14(8-6-12)9-19(24)22-16-10-15-13(2)20(25)21(3,4)28-18(15)11-17(16)23(26)27/h5-8,10-11,13,20,25H,9H2,1-4H3,(H,22,24)/t13-,20+/m0/s1
InChIKeyDSWTVHIWUVSQJY-RNODOKPDSA-N
MW384.43 g/mol
LogP3.72
Rot. Bonds4

About N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide

N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide (PubChem CID 59057363) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide
PubChem CID59057363
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]3C)cc1
InChIInChI=1S/C21H24N2O5/c1-12-5-7-14(8-6-12)9-19(24)22-16-10-15-13(2)20(25)21(3,4)28-18(15)11-17(16)23(26)27/h5-8,10-11,13,20,25H,9H2,1-4H3,(H,22,24)/t13-,20+/m0/s1
InChIKeyDSWTVHIWUVSQJY-RNODOKPDSA-N
XLogP3.72
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
CID 46179086
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N-(2-nitrophenyl)-2-(4-nitrophenyl)acetamide
CID 3300746
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
1-(5-methyl-2-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 65462224
2-(4-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 43711570

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide (CID 59057363) is N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]3C)cc1.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide?
The InChIKey is DSWTVHIWUVSQJY-RNODOKPDSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-12-5-7-14(8-6-12)9-19(24)22-16-10-15-13(2)20(25)21(3,4)28-18(15)11-17(16)23(26)27/h5-8,10-11,13,20,25H,9H2,1-4H3,(H,22,24)/t13-,20+/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide?
N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide has a molecular weight of 384.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 59057363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).