4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one

C23H19ClN2O2 — CID 59237390

IUPAC4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one
SMILESO=c1cc(Oc2cccc(-c3ccc(NCCCl)cc3)c2)c2ccccc2[nH]1
InChIInChI=1S/C23H19ClN2O2/c24-12-13-25-18-10-8-16(9-11-18)17-4-3-5-19(14-17)28-22-15-23(27)26-21-7-2-1-6-20(21)22/h1-11,14-15,25H,12-13H2,(H,26,27)
InChIKeyHHXQKBLWRYUFKA-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.64
Rot. Bonds6

About 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one

4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one (PubChem CID 59237390) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one
PubChem CID59237390
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one
SMILESO=c1cc(Oc2cccc(-c3ccc(NCCCl)cc3)c2)c2ccccc2[nH]1
InChIInChI=1S/C23H19ClN2O2/c24-12-13-25-18-10-8-16(9-11-18)17-4-3-5-19(14-17)28-22-15-23(27)26-21-7-2-1-6-20(21)22/h1-11,14-15,25H,12-13H2,(H,26,27)
InChIKeyHHXQKBLWRYUFKA-UHFFFAOYSA-N
XLogP5.64
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one?
The IUPAC name of 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one (CID 59237390) is 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one.
What is the SMILES notation for 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one?
The canonical SMILES for 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one is O=c1cc(Oc2cccc(-c3ccc(NCCCl)cc3)c2)c2ccccc2[nH]1.
What is the InChIKey of 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one?
The InChIKey is HHXQKBLWRYUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c24-12-13-25-18-10-8-16(9-11-18)17-4-3-5-19(14-17)28-22-15-23(27)26-21-7-2-1-6-20(21)22/h1-11,14-15,25H,12-13H2,(H,26,27).
What are the key properties of 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one?
4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one has a molecular weight of 390.87 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-chloroethylamino)phenyl]phenoxy]-1H-quinolin-2-one is sourced from PubChem (CID 59237390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).