1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one

C17H17NO5 — CID 11045278

IUPAC1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
SMILESCOc1cc(C(=O)C(C)(C)c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17NO5/c1-17(2,12-7-5-4-6-8-12)16(20)11-9-13(18(21)22)15(19)14(10-11)23-3/h4-10,19H,1-3H3
InChIKeyQVMBLMIQQHPEEQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one

1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one (PubChem CID 11045278) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
PubChem CID11045278
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
SMILESCOc1cc(C(=O)C(C)(C)c2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17NO5/c1-17(2,12-7-5-4-6-8-12)16(20)11-9-13(18(21)22)15(19)14(10-11)23-3/h4-10,19H,1-3H3
InChIKeyQVMBLMIQQHPEEQ-UHFFFAOYSA-N
XLogP3.47
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.47
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'}

Analyze 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenylpropan-1-one
CID 10924608
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
CID 21458955
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol
CID 139934173
(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
CID 159253921
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
CID 158639636
bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone
CID 154492617
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one (CID 11045278) is 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one is COc1cc(C(=O)C(C)(C)c2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one?
The InChIKey is QVMBLMIQQHPEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-17(2,12-7-5-4-6-8-12)16(20)11-9-13(18(21)22)15(19)14(10-11)23-3/h4-10,19H,1-3H3.
What are the key properties of 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one?
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one has a molecular weight of 315.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 11045278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).