(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate

C18H19NO5 — CID 7926068

IUPAC(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)cc1OCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO5/c1-12(2)14-8-7-13(3)17(9-14)23-11-18(20)24-16-6-4-5-15(10-16)19(21)22/h4-10,12H,11H2,1-3H3
InChIKeyRBOBJYJWUPXEBM-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.01
Rot. Bonds6

About (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate

(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate (PubChem CID 7926068) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
PubChem CID7926068
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)cc1OCC(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO5/c1-12(2)14-8-7-13(3)17(9-14)23-11-18(20)24-16-6-4-5-15(10-16)19(21)22/h4-10,12H,11H2,1-3H3
InChIKeyRBOBJYJWUPXEBM-UHFFFAOYSA-N
XLogP4.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.01
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

1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene
CID 78906355
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 8908616
(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205812
(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7961684
N-(2-methyl-5-nitrophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176000
(3-nitrophenyl) 2-benzhydryloxyacetate
CID 19020264
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
bis(3-nitrophenyl) hexanedioate
CID 139641795
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771
3,3-dimethyl-1-(2-methyl-5-propan-2-ylphenoxy)butan-2-one
CID 60623601

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The IUPAC name of (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate (CID 7926068) is (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The canonical SMILES for (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)cc1OCC(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
The InChIKey is RBOBJYJWUPXEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12(2)14-8-7-13(3)17(9-14)23-11-18(20)24-16-6-4-5-15(10-16)19(21)22/h4-10,12H,11H2,1-3H3.
What are the key properties of (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate?
(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate has a molecular weight of 329.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 7926068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).