2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene

C18H17ClFNO3 — CID 123284947

IUPAC2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene
SMILESFc1cc(Cl)cc(C#CC2=CC3(CCC4(CC3)OCCO4)ON2)c1
InChIInChI=1S/C18H17ClFNO3/c19-14-9-13(10-15(20)11-14)1-2-16-12-17(24-21-16)3-5-18(6-4-17)22-7-8-23-18/h9-12,21H,3-8H2
InChIKeyVOYAGSJOHDYONX-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.31
Rot. Bonds

About 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene

2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene (PubChem CID 123284947) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene.

Molecular Properties

Compound Name2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene
PubChem CID123284947
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene
SMILESFc1cc(Cl)cc(C#CC2=CC3(CCC4(CC3)OCCO4)ON2)c1
InChIInChI=1S/C18H17ClFNO3/c19-14-9-13(10-15(20)11-14)1-2-16-12-17(24-21-16)3-5-18(6-4-17)22-7-8-23-18/h9-12,21H,3-8H2
InChIKeyVOYAGSJOHDYONX-UHFFFAOYSA-N
XLogP3.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile
CID 123825540
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 123806851
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 123616874
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851
1-chloro-3,5-difluorobenzene
CID 159732874
3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene
CID 123218156
(3-chloro-5-fluorophenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
CID 24724477
1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol
CID 130055905
methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate
CID 130055901
8-(3,5-difluorophenyl)-1,4-dioxaspiro[4.5]decane
CID 20610161
3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
CID 146002850
8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 79743512

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene?
The IUPAC name of 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene (CID 123284947) is 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene.
What is the SMILES notation for 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene?
The canonical SMILES for 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene is Fc1cc(Cl)cc(C#CC2=CC3(CCC4(CC3)OCCO4)ON2)c1.
What is the InChIKey of 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene?
The InChIKey is VOYAGSJOHDYONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-14-9-13(10-15(20)11-14)1-2-16-12-17(24-21-16)3-5-18(6-4-17)22-7-8-23-18/h9-12,21H,3-8H2.
What are the key properties of 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene?
2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene has a molecular weight of 349.79 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene is sourced from PubChem (CID 123284947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).