[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate

C17H17NO5 — CID 8867383

IUPAC[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
SMILESCOCCc1ccc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H17NO5/c1-12-11-14(5-8-16(12)18(20)21)17(19)23-15-6-3-13(4-7-15)9-10-22-2/h3-8,11H,9-10H2,1-2H3
InChIKeyNJCUNEHOOKIRHQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.31
Rot. Bonds6

About [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate

[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate (PubChem CID 8867383) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
PubChem CID8867383
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
SMILESCOCCc1ccc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H17NO5/c1-12-11-14(5-8-16(12)18(20)21)17(19)23-15-6-3-13(4-7-15)9-10-22-2/h3-8,11H,9-10H2,1-2H3
InChIKeyNJCUNEHOOKIRHQ-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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

[4-[4-(2-methoxyethyl)benzoyl]oxyphenyl] 4-(2-methoxyethyl)benzoate
CID 58090360
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19174947
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
N-[(6-methoxynaphthalen-2-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 9482656
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate
CID 8867429
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate (CID 8867383) is [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate is COCCc1ccc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate?
The InChIKey is NJCUNEHOOKIRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-12-11-14(5-8-16(12)18(20)21)17(19)23-15-6-3-13(4-7-15)9-10-22-2/h3-8,11H,9-10H2,1-2H3.
What are the key properties of [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate?
[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate has a molecular weight of 315.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8867383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).