2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate

C34H26Cl2N4O9 — CID 102274653

IUPAC2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate
SMILESO=C(COc1ccc(Cl)c2ccccc12)OCCN(CCOC(=O)COc1ccc(Cl)c2ccccc12)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C34H26Cl2N4O9/c35-25-9-13-29(23-7-3-1-5-21(23)25)47-19-31(41)45-17-15-39(27-11-12-28(40(43)44)34-33(27)37-49-38-34)16-18-46-32(42)20-48-30-14-10-26(36)22-6-2-4-8-24(22)30/h1-14H,15-20H2
InChIKeyDAURFNBRIOCATB-UHFFFAOYSA-N
MW705.51 g/mol
LogP6.80
Rot. Bonds14

About 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate

2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate (PubChem CID 102274653) has the molecular formula C34H26Cl2N4O9 and a molecular weight of 705.51 g/mol. Its IUPAC name is 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate.

Molecular Properties

Compound Name2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate
PubChem CID102274653
Molecular FormulaC34H26Cl2N4O9
Molecular Weight705.51 g/mol
Exact Mass704.11
IUPAC Name2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate
SMILESO=C(COc1ccc(Cl)c2ccccc12)OCCN(CCOC(=O)COc1ccc(Cl)c2ccccc12)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C34H26Cl2N4O9/c35-25-9-13-29(23-7-3-1-5-21(23)25)47-19-31(41)45-17-15-39(27-11-12-28(40(43)44)34-33(27)37-49-38-34)16-18-46-32(42)20-48-30-14-10-26(36)22-6-2-4-8-24(22)30/h1-14H,15-20H2
InChIKeyDAURFNBRIOCATB-UHFFFAOYSA-N
XLogP6.80
TPSA156.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate with MolForge

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Related Compounds

2-(2,6-dichlorophenoxy)ethyl 2-(2-nitrophenoxy)acetate
CID 7789050
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
phenacyl 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732424
2-(4-chloronaphthalen-1-yl)oxyacetate
CID 6995020
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732823
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
2-(4-chloronaphthalen-1-yl)oxy-N,N-diethylacetamide
CID 112779036
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
methyl 5-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxymethyl]furan-2-carboxylate
CID 8732589

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate?
The IUPAC name of 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate (CID 102274653) is 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate.
What is the SMILES notation for 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate?
The canonical SMILES for 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate is O=C(COc1ccc(Cl)c2ccccc12)OCCN(CCOC(=O)COc1ccc(Cl)c2ccccc12)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate?
The InChIKey is DAURFNBRIOCATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N4O9/c35-25-9-13-29(23-7-3-1-5-21(23)25)47-19-31(41)45-17-15-39(27-11-12-28(40(43)44)34-33(27)37-49-38-34)16-18-46-32(42)20-48-30-14-10-26(36)22-6-2-4-8-24(22)30/h1-14H,15-20H2.
What are the key properties of 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate?
2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate has a molecular weight of 705.51 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chloronaphthalen-1-yl)oxyacetyl]oxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-(4-chloronaphthalen-1-yl)oxyacetate is sourced from PubChem (CID 102274653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).