1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene

C17H19NO4 — CID 21248435

IUPAC1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene
SMILESCC(C)(COc1ccc(OCc2ccccc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C17H19NO4/c1-17(2,18(19)20)13-22-16-10-8-15(9-11-16)21-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyOIMKFMSOFBLYOY-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.70
Rot. Bonds7

About 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene

1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene (PubChem CID 21248435) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene
PubChem CID21248435
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene
SMILESCC(C)(COc1ccc(OCc2ccccc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C17H19NO4/c1-17(2,18(19)20)13-22-16-10-8-15(9-11-16)21-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyOIMKFMSOFBLYOY-UHFFFAOYSA-N
XLogP3.70
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene 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-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
2-methyl-4-(4-phenylmethoxyphenoxy)butan-2-ol
CID 79353304
2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
CID 158354163
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
4-phenylmethoxybenzoic acid
CID 68896574
CID 68839040
CID 68839040
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene?
The IUPAC name of 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene (CID 21248435) is 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene.
What is the SMILES notation for 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene?
The canonical SMILES for 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene is CC(C)(COc1ccc(OCc2ccccc2)cc1)[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene?
The InChIKey is OIMKFMSOFBLYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,18(19)20)13-22-16-10-8-15(9-11-16)21-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene?
1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene has a molecular weight of 301.34 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene is sourced from PubChem (CID 21248435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).