(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate

C18H12BrNO5 — CID 4213554

IUPAC(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
SMILESO=C(COc1ccc2ccccc2c1Br)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12BrNO5/c19-18-15-4-2-1-3-12(15)5-10-16(18)24-11-17(21)25-14-8-6-13(7-9-14)20(22)23/h1-10H,11H2
InChIKeyCEWOLRBQWIMBDV-UHFFFAOYSA-N
MW402.20 g/mol
LogP4.49
Rot. Bonds5

About (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate

(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate (PubChem CID 4213554) has the molecular formula C18H12BrNO5 and a molecular weight of 402.20 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
PubChem CID4213554
Molecular FormulaC18H12BrNO5
Molecular Weight402.20 g/mol
Exact Mass400.99
IUPAC Name(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
SMILESO=C(COc1ccc2ccccc2c1Br)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12BrNO5/c19-18-15-4-2-1-3-12(15)5-10-16(18)24-11-17(21)25-14-8-6-13(7-9-14)20(22)23/h1-10H,11H2
InChIKeyCEWOLRBQWIMBDV-UHFFFAOYSA-N
XLogP4.49
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 54.49
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-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855272
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
2-(1-bromonaphthalen-2-yl)oxy-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 4633369
3-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855036
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
(1-bromonaphthalen-2-yl) 2-(2-methoxyphenoxy)acetate
CID 7918561
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate
CID 3454697
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
CID 2223052

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate?
The IUPAC name of (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate (CID 4213554) is (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate.
What is the SMILES notation for (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate?
The canonical SMILES for (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate is O=C(COc1ccc2ccccc2c1Br)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate?
The InChIKey is CEWOLRBQWIMBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO5/c19-18-15-4-2-1-3-12(15)5-10-16(18)24-11-17(21)25-14-8-6-13(7-9-14)20(22)23/h1-10H,11H2.
What are the key properties of (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate?
(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate has a molecular weight of 402.20 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate is sourced from PubChem (CID 4213554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).