(3-nitrophenyl) 4-(2-methylpropoxy)benzoate

C17H17NO5 — CID 23011610

IUPAC(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17NO5/c1-12(2)11-22-15-8-6-13(7-9-15)17(19)23-16-5-3-4-14(10-16)18(20)21/h3-10,12H,11H2,1-2H3
InChIKeyJOFBQDHBYYWEJU-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.85
Rot. Bonds6

About (3-nitrophenyl) 4-(2-methylpropoxy)benzoate

(3-nitrophenyl) 4-(2-methylpropoxy)benzoate (PubChem CID 23011610) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3-nitrophenyl) 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
PubChem CID23011610
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17NO5/c1-12(2)11-22-15-8-6-13(7-9-15)17(19)23-16-5-3-4-14(10-16)18(20)21/h3-10,12H,11H2,1-2H3
InChIKeyJOFBQDHBYYWEJU-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate
CID 8881114
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
(3-nitrophenyl) 3-bromo-4-propoxybenzoate
CID 23012651
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17162124
[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126186558

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-(2-methylpropoxy)benzoate?
The IUPAC name of (3-nitrophenyl) 4-(2-methylpropoxy)benzoate (CID 23011610) is (3-nitrophenyl) 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for (3-nitrophenyl) 4-(2-methylpropoxy)benzoate?
The canonical SMILES for (3-nitrophenyl) 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl) 4-(2-methylpropoxy)benzoate?
The InChIKey is JOFBQDHBYYWEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-12(2)11-22-15-8-6-13(7-9-15)17(19)23-16-5-3-4-14(10-16)18(20)21/h3-10,12H,11H2,1-2H3.
What are the key properties of (3-nitrophenyl) 4-(2-methylpropoxy)benzoate?
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate has a molecular weight of 315.33 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 23011610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).