3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one

C16H15NO5 — CID 71414206

IUPAC3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO5/c1-22-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17(20)21/h2-9,16,19H,10H2,1H3
InChIKeyFFYQSUJSKCIYNX-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.91
Rot. Bonds6

About 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one

3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one (PubChem CID 71414206) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
PubChem CID71414206
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO5/c1-22-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17(20)21/h2-9,16,19H,10H2,1H3
InChIKeyFFYQSUJSKCIYNX-UHFFFAOYSA-N
XLogP2.91
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate
CID 102533768
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
CID 87702267
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
CID 101487573
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide
CID 11199140

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one?
The IUPAC name of 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one (CID 71414206) is 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one?
The canonical SMILES for 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one is COc1ccc(C(=O)CC(O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one?
The InChIKey is FFYQSUJSKCIYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-22-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17(20)21/h2-9,16,19H,10H2,1H3.
What are the key properties of 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one?
3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one has a molecular weight of 301.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one is sourced from PubChem (CID 71414206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).