tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate

C18H25ClN2O8 — CID 151891872

IUPACtert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C18H25ClN2O8/c1-18(2,3)29-15(22)4-5-26-6-7-27-8-9-28-14-11-12(17(20)23)10-13(16(14)19)21(24)25/h10-11H,4-9H2,1-3H3,(H2,20,23)
InChIKeySQXAWQHWOIXDCO-UHFFFAOYSA-N
MW432.86 g/mol
LogP2.49
Rot. Bonds12

About tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate (PubChem CID 151891872) has the molecular formula C18H25ClN2O8 and a molecular weight of 432.86 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate
PubChem CID151891872
Molecular FormulaC18H25ClN2O8
Molecular Weight432.86 g/mol
Exact Mass432.13
IUPAC Nametert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C18H25ClN2O8/c1-18(2,3)29-15(22)4-5-26-6-7-27-8-9-28-14-11-12(17(20)23)10-13(16(14)19)21(24)25/h10-11H,4-9H2,1-3H3,(H2,20,23)
InChIKeySQXAWQHWOIXDCO-UHFFFAOYSA-N
XLogP2.49
TPSA140.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate (CID 151891872) is tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate?
The InChIKey is SQXAWQHWOIXDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O8/c1-18(2,3)29-15(22)4-5-26-6-7-27-8-9-28-14-11-12(17(20)23)10-13(16(14)19)21(24)25/h10-11H,4-9H2,1-3H3,(H2,20,23).
What are the key properties of tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate has a molecular weight of 432.86 g/mol, XLogP of 2.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 151891872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).