[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

C22H23FN2O4 — CID 46639176

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)C1COc2ccccc2C1
InChIInChI=1S/C22H23FN2O4/c23-18-6-2-3-7-19(18)24-9-11-25(12-10-24)21(26)15-29-22(27)17-13-16-5-1-4-8-20(16)28-14-17/h1-8,17H,9-15H2
InChIKeyJYQVAEDRUIJJJA-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.27
Rot. Bonds4

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46639176) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46639176
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)C1COc2ccccc2C1
InChIInChI=1S/C22H23FN2O4/c23-18-6-2-3-7-19(18)24-9-11-25(12-10-24)21(26)15-29-22(27)17-13-16-5-1-4-8-20(16)28-14-17/h1-8,17H,9-15H2
InChIKeyJYQVAEDRUIJJJA-UHFFFAOYSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
3,4-dihydro-2H-chromen-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 134022339
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 9483758
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 40726915
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442865
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46639176) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)C1COc2ccccc2C1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is JYQVAEDRUIJJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-18-6-2-3-7-19(18)24-9-11-25(12-10-24)21(26)15-29-22(27)17-13-16-5-1-4-8-20(16)28-14-17/h1-8,17H,9-15H2.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46639176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).