tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate

C22H23NO5 — CID 162513420

IUPACtert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate
SMILESCC(C)(C)OC(=O)COCCC#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H23NO5/c1-22(2,3)28-21(24)16-27-15-5-4-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23(25)26/h7-14H,5,15-16H2,1-3H3
InChIKeyRQLZVMWYDSSNKX-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.36
Rot. Bonds6

About tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate

tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate (PubChem CID 162513420) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate
PubChem CID162513420
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nametert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate
SMILESCC(C)(C)OC(=O)COCCC#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H23NO5/c1-22(2,3)28-21(24)16-27-15-5-4-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23(25)26/h7-14H,5,15-16H2,1-3H3
InChIKeyRQLZVMWYDSSNKX-UHFFFAOYSA-N
XLogP4.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.36
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate (CID 162513420) is tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate is CC(C)(C)OC(=O)COCCC#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate?
The InChIKey is RQLZVMWYDSSNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-22(2,3)28-21(24)16-27-15-5-4-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)23(25)26/h7-14H,5,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate?
tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate has a molecular weight of 381.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate is sourced from PubChem (CID 162513420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).