4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one

C22H23FN2O4 — CID 118717718

IUPAC4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one
SMILESO=c1cc(OCC(O)CN2CCN(c3ccccc3F)CC2)c2ccccc2o1
InChIInChI=1S/C22H23FN2O4/c23-18-6-2-3-7-19(18)25-11-9-24(10-12-25)14-16(26)15-28-21-13-22(27)29-20-8-4-1-5-17(20)21/h1-8,13,16,26H,9-12,14-15H2
InChIKeyIULKBIKCJMRMDW-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.49
Rot. Bonds6

About 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one

4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one (PubChem CID 118717718) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one
PubChem CID118717718
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one
SMILESO=c1cc(OCC(O)CN2CCN(c3ccccc3F)CC2)c2ccccc2o1
InChIInChI=1S/C22H23FN2O4/c23-18-6-2-3-7-19(18)25-11-9-24(10-12-25)14-16(26)15-28-21-13-22(27)29-20-8-4-1-5-17(20)21/h1-8,13,16,26H,9-12,14-15H2
InChIKeyIULKBIKCJMRMDW-UHFFFAOYSA-N
XLogP2.49
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1036651
1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 18807413
4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one
CID 122216516
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol dichloride
CID 46863768
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
6-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 67250952
6-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-1H-quinolin-2-one
CID 67250978
1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57402598
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 2132816
1-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 16800906
(2R)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1289089

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one?
The IUPAC name of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one (CID 118717718) is 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one.
What is the SMILES notation for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one?
The canonical SMILES for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one is O=c1cc(OCC(O)CN2CCN(c3ccccc3F)CC2)c2ccccc2o1.
What is the InChIKey of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one?
The InChIKey is IULKBIKCJMRMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-18-6-2-3-7-19(18)25-11-9-24(10-12-25)14-16(26)15-28-21-13-22(27)29-20-8-4-1-5-17(20)21/h1-8,13,16,26H,9-12,14-15H2.
What are the key properties of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one?
4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one has a molecular weight of 398.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]chromen-2-one is sourced from PubChem (CID 118717718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).