tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate

C25H26ClNO5 — CID 58522011

IUPACtert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C25H26ClNO5/c1-25(2,3)32-23(28)17-31-22-10-9-21(26)16-19(22)8-7-18-5-4-6-20(15-18)24(29)27-11-13-30-14-12-27/h4-6,9-10,15-16H,11-14,17H2,1-3H3
InChIKeyVVASGZPNXRYTGP-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate

tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate (PubChem CID 58522011) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate
PubChem CID58522011
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Nametert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C25H26ClNO5/c1-25(2,3)32-23(28)17-31-22-10-9-21(26)16-19(22)8-7-18-5-4-6-20(15-18)24(29)27-11-13-30-14-12-27/h4-6,9-10,15-16H,11-14,17H2,1-3H3
InChIKeyVVASGZPNXRYTGP-UHFFFAOYSA-N
XLogP3.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate (CID 58522011) is tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate?
The InChIKey is VVASGZPNXRYTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-25(2,3)32-23(28)17-31-22-10-9-21(26)16-19(22)8-7-18-5-4-6-20(15-18)24(29)27-11-13-30-14-12-27/h4-6,9-10,15-16H,11-14,17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate?
tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate has a molecular weight of 455.94 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-[2-[3-(morpholine-4-carbonyl)phenyl]ethynyl]phenoxy]acetate is sourced from PubChem (CID 58522011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).