2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate

C15H11Cl2NO5 — CID 2616434

IUPAC2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
SMILESO=C(OCCOc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11Cl2NO5/c16-10-1-4-12(5-2-10)22-7-8-23-15(19)13-6-3-11(18(20)21)9-14(13)17/h1-6,9H,7-8H2
InChIKeyPKFDMLSNSUNBFM-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.14
Rot. Bonds6

About 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate

2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate (PubChem CID 2616434) has the molecular formula C15H11Cl2NO5 and a molecular weight of 356.16 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
PubChem CID2616434
Molecular FormulaC15H11Cl2NO5
Molecular Weight356.16 g/mol
Exact Mass355.00
IUPAC Name2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
SMILESO=C(OCCOc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11Cl2NO5/c16-10-1-4-12(5-2-10)22-7-8-23-15(19)13-6-3-11(18(20)21)9-14(13)17/h1-6,9H,7-8H2
InChIKeyPKFDMLSNSUNBFM-UHFFFAOYSA-N
XLogP4.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate
CID 32707326
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate
CID 18267275
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone
CID 134105179
2-(4-methylphenoxy)ethyl 2-(diethylamino)-5-nitrobenzoate
CID 16797112
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616496
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate
CID 2974990

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate (CID 2616434) is 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate is O=C(OCCOc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate?
The InChIKey is PKFDMLSNSUNBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO5/c16-10-1-4-12(5-2-10)22-7-8-23-15(19)13-6-3-11(18(20)21)9-14(13)17/h1-6,9H,7-8H2.
What are the key properties of 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate?
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate has a molecular weight of 356.16 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2616434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).