7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one

C23H23FN2O4 — CID 4894408

IUPAC7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2oc1=O
InChIInChI=1S/C23H23FN2O4/c1-15-16(2)23(28)30-21-13-19(7-8-20(15)21)29-14-22(27)26-11-9-25(10-12-26)18-5-3-17(24)4-6-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXHEYARHCEBCUSG-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.28
Rot. Bonds4

About 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one

7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one (PubChem CID 4894408) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one
PubChem CID4894408
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2oc1=O
InChIInChI=1S/C23H23FN2O4/c1-15-16(2)23(28)30-21-13-19(7-8-20(15)21)29-14-22(27)26-11-9-25(10-12-26)18-5-3-17(24)4-6-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXHEYARHCEBCUSG-UHFFFAOYSA-N
XLogP3.28
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
5-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662250
6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 4892556
2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7494455
3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one
CID 41068327
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067
3,4,8-trimethyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]chromen-2-one
CID 4898370
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126210865

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one (CID 4894408) is 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2oc1=O.
What is the InChIKey of 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one?
The InChIKey is XHEYARHCEBCUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-15-16(2)23(28)30-21-13-19(7-8-20(15)21)29-14-22(27)26-11-9-25(10-12-26)18-5-3-17(24)4-6-18/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one?
7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one has a molecular weight of 410.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 4894408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).