(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate

C17H17NO5 — CID 7193290

IUPAC(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO5/c1-12(2)23-15-9-7-13(8-10-15)17(19)22-11-14-5-3-4-6-16(14)18(20)21/h3-10,12H,11H2,1-2H3
InChIKeyJNDBOXBYPJMOQI-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.74
Rot. Bonds6

About (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate

(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate (PubChem CID 7193290) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
PubChem CID7193290
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO5/c1-12(2)23-15-9-7-13(8-10-15)17(19)22-11-14-5-3-4-6-16(14)18(20)21/h3-10,12H,11H2,1-2H3
InChIKeyJNDBOXBYPJMOQI-UHFFFAOYSA-N
XLogP3.74
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
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 (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate 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

(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
benzyl 4-propan-2-yloxybenzoate
CID 70079883
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
2-(2-nitrophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92672267
2-(2-nitrophenyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 134060695
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl carbamate
CID 21490181

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate?
The IUPAC name of (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate (CID 7193290) is (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate?
The InChIKey is JNDBOXBYPJMOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-12(2)23-15-9-7-13(8-10-15)17(19)22-11-14-5-3-4-6-16(14)18(20)21/h3-10,12H,11H2,1-2H3.
What are the key properties of (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate?
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate has a molecular weight of 315.33 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4-propan-2-yloxybenzoate is sourced from PubChem (CID 7193290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).