3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one

C17H18N2O5 — CID 102188855

IUPAC3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
SMILESCOc1ccccc1NC(c1ccc([N+](=O)[O-])cc1)C(O)C(C)=O
InChIInChI=1S/C17H18N2O5/c1-11(20)17(21)16(12-7-9-13(10-8-12)19(22)23)18-14-5-3-4-6-15(14)24-2/h3-10,16-18,21H,1-2H3
InChIKeyYRCSTSPNNWABQQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.71
Rot. Bonds7

About 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one

3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one (PubChem CID 102188855) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
PubChem CID102188855
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
SMILESCOc1ccccc1NC(c1ccc([N+](=O)[O-])cc1)C(O)C(C)=O
InChIInChI=1S/C17H18N2O5/c1-11(20)17(21)16(12-7-9-13(10-8-12)19(22)23)18-14-5-3-4-6-15(14)24-2/h3-10,16-18,21H,1-2H3
InChIKeyYRCSTSPNNWABQQ-UHFFFAOYSA-N
XLogP2.71
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 11858783
ethyl (2R,3R)-2-hydroxy-3-(2-methoxyanilino)-3-phenylpropanoate
CID 101189874
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
N-[2-[hydroxy-(4-nitrophenyl)methyl]phenyl]-2-methoxybenzamide
CID 71595967
(1R,2R)-2-(2-methoxyanilino)-1,2-diphenylethanol
CID 11174608
methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate
CID 101363827
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea
CID 3543721
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one (CID 102188855) is 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one is COc1ccccc1NC(c1ccc([N+](=O)[O-])cc1)C(O)C(C)=O.
What is the InChIKey of 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one?
The InChIKey is YRCSTSPNNWABQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11(20)17(21)16(12-7-9-13(10-8-12)19(22)23)18-14-5-3-4-6-15(14)24-2/h3-10,16-18,21H,1-2H3.
What are the key properties of 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one?
3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one has a molecular weight of 330.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 102188855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).