3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one

C17H19ClFNO3 — CID 122672625

IUPAC3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one
SMILESO=C1N(c2ccc(F)cc2Cl)CCC12CCC1(CC2)OCCO1
InChIInChI=1S/C17H19ClFNO3/c18-13-11-12(19)1-2-14(13)20-8-7-16(15(20)21)3-5-17(6-4-16)22-9-10-23-17/h1-2,11H,3-10H2
InChIKeyXHSNJPKSWKLLRB-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.52
Rot. Bonds1

About 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one

3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one (PubChem CID 122672625) has the molecular formula C17H19ClFNO3 and a molecular weight of 339.79 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one
PubChem CID122672625
Molecular FormulaC17H19ClFNO3
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one
SMILESO=C1N(c2ccc(F)cc2Cl)CCC12CCC1(CC2)OCCO1
InChIInChI=1S/C17H19ClFNO3/c18-13-11-12(19)1-2-14(13)20-8-7-16(15(20)21)3-5-17(6-4-16)22-9-10-23-17/h1-2,11H,3-10H2
InChIKeyXHSNJPKSWKLLRB-UHFFFAOYSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one (CID 122672625) is 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one is O=C1N(c2ccc(F)cc2Cl)CCC12CCC1(CC2)OCCO1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one?
The InChIKey is XHSNJPKSWKLLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO3/c18-13-11-12(19)1-2-14(13)20-8-7-16(15(20)21)3-5-17(6-4-16)22-9-10-23-17/h1-2,11H,3-10H2.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one?
3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one has a molecular weight of 339.79 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-4-one is sourced from PubChem (CID 122672625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).