(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate

C21H14ClNO6 — CID 1313872

IUPAC(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate
SMILESCC(=O)c1ccccc1OC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C21H14ClNO6/c1-13(24)17-7-2-3-8-19(17)29-21(25)14-5-4-6-16(11-14)28-20-10-9-15(23(26)27)12-18(20)22/h2-12H,1H3
InChIKeyQSBOUUZXYWWZJE-UHFFFAOYSA-N
MW411.80 g/mol
LogP5.46
Rot. Bonds6

About (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate

(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate (PubChem CID 1313872) has the molecular formula C21H14ClNO6 and a molecular weight of 411.80 g/mol. Its IUPAC name is (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate.

Molecular Properties

Compound Name(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate
PubChem CID1313872
Molecular FormulaC21H14ClNO6
Molecular Weight411.80 g/mol
Exact Mass411.05
IUPAC Name(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate
SMILESCC(=O)c1ccccc1OC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C21H14ClNO6/c1-13(24)17-7-2-3-8-19(17)29-21(25)14-5-4-6-16(11-14)28-20-10-9-15(23(26)27)12-18(20)22/h2-12H,1H3
InChIKeyQSBOUUZXYWWZJE-UHFFFAOYSA-N
XLogP5.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.80
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide
CID 3859020
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
CID 68668962
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
2-(2-chloro-4-nitrophenoxy)benzamide
CID 9251332
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
(2-acetylphenyl) 3-bromobenzoate
CID 50850159

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate?
The IUPAC name of (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate (CID 1313872) is (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate.
What is the SMILES notation for (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate?
The canonical SMILES for (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate is CC(=O)c1ccccc1OC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate?
The InChIKey is QSBOUUZXYWWZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO6/c1-13(24)17-7-2-3-8-19(17)29-21(25)14-5-4-6-16(11-14)28-20-10-9-15(23(26)27)12-18(20)22/h2-12H,1H3.
What are the key properties of (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate?
(2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate has a molecular weight of 411.80 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 3-(2-chloro-4-nitrophenoxy)benzoate is sourced from PubChem (CID 1313872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).