2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate

C16H13Cl2NO5 — CID 7233780

IUPAC2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCCOc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2NO5/c1-10-3-2-4-12(15(10)19(21)22)16(20)24-8-7-23-14-6-5-11(17)9-13(14)18/h2-6,9H,7-8H2,1H3
InChIKeyGWNUDLCSURWSBO-UHFFFAOYSA-N
MW370.19 g/mol
LogP4.45
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate

2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate (PubChem CID 7233780) has the molecular formula C16H13Cl2NO5 and a molecular weight of 370.19 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate
PubChem CID7233780
Molecular FormulaC16H13Cl2NO5
Molecular Weight370.19 g/mol
Exact Mass369.02
IUPAC Name2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCCOc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2NO5/c1-10-3-2-4-12(15(10)19(21)22)16(20)24-8-7-23-14-6-5-11(17)9-13(14)18/h2-6,9H,7-8H2,1H3
InChIKeyGWNUDLCSURWSBO-UHFFFAOYSA-N
XLogP4.45
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 54.45
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-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 2502520
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
2-(2,4-dichlorophenoxy)ethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261704
N-(2,4-dichlorophenyl)-3-methyl-2-nitrobenzamide
CID 5070149
(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate
CID 7919944
2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate
CID 18267275
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234170
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate (CID 7233780) is 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCCOc2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate?
The InChIKey is GWNUDLCSURWSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO5/c1-10-3-2-4-12(15(10)19(21)22)16(20)24-8-7-23-14-6-5-11(17)9-13(14)18/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate?
2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate has a molecular weight of 370.19 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7233780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).