(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate

C21H16BrNO5 — CID 126184969

IUPAC(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrNO5/c22-18-7-11-20(12-8-18)27-13-15-1-5-17(6-2-15)21(24)28-14-16-3-9-19(10-4-16)23(25)26/h1-12H,13-14H2
InChIKeyMSZRPULEAMYHTK-UHFFFAOYSA-N
MW442.27 g/mol
LogP5.29
Rot. Bonds7

About (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate

(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate (PubChem CID 126184969) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
PubChem CID126184969
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Name(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H16BrNO5/c22-18-7-11-20(12-8-18)27-13-15-1-5-17(6-2-15)21(24)28-14-16-3-9-19(10-4-16)23(25)26/h1-12H,13-14H2
InChIKeyMSZRPULEAMYHTK-UHFFFAOYSA-N
XLogP5.29
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 55.29
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'}

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Related Compounds

methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126183778
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate (CID 126184969) is (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate?
The InChIKey is MSZRPULEAMYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO5/c22-18-7-11-20(12-8-18)27-13-15-1-5-17(6-2-15)21(24)28-14-16-3-9-19(10-4-16)23(25)26/h1-12H,13-14H2.
What are the key properties of (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate?
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate has a molecular weight of 442.27 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 126184969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).