[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate

C21H16ClNO5 — CID 126182645

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H16ClNO5/c22-17-6-4-15(5-7-17)13-21(24)27-14-16-2-1-3-20(12-16)28-19-10-8-18(9-11-19)23(25)26/h1-12H,13-14H2
InChIKeyLQVQGXAZSQYSHP-UHFFFAOYSA-N
MW397.81 g/mol
LogP5.33
Rot. Bonds7

About [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate

[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate (PubChem CID 126182645) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
PubChem CID126182645
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H16ClNO5/c22-17-6-4-15(5-7-17)13-21(24)27-14-16-2-1-3-20(12-16)28-19-10-8-18(9-11-19)23(25)26/h1-12H,13-14H2
InChIKeyLQVQGXAZSQYSHP-UHFFFAOYSA-N
XLogP5.33
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 55.33
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'}

Analyze [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-nitrophenoxy)phenyl]methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 3928955
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
CID 5027418
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 86278697
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate (CID 126182645) is [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate is O=C(Cc1ccc(Cl)cc1)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate?
The InChIKey is LQVQGXAZSQYSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c22-17-6-4-15(5-7-17)13-21(24)27-14-16-2-1-3-20(12-16)28-19-10-8-18(9-11-19)23(25)26/h1-12H,13-14H2.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate?
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate has a molecular weight of 397.81 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 126182645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).