[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone

C21H22ClFN2O3 — CID 174532447

IUPAC[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone
SMILESCC(O)C1C(=C=O)N(Cc2ccc(F)cc2)CCN1COc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-15(27)21-20(13-26)24(12-16-2-6-18(23)7-3-16)10-11-25(21)14-28-19-8-4-17(22)5-9-19/h2-9,15,21,27H,10-12,14H2,1H3
InChIKeyDOJSQCNJRCYEIL-UHFFFAOYSA-N
MW404.87 g/mol
LogP3.10
Rot. Bonds6

About [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone

[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone (PubChem CID 174532447) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone
PubChem CID174532447
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone
SMILESCC(O)C1C(=C=O)N(Cc2ccc(F)cc2)CCN1COc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O3/c1-15(27)21-20(13-26)24(12-16-2-6-18(23)7-3-16)10-11-25(21)14-28-19-8-4-17(22)5-9-19/h2-9,15,21,27H,10-12,14H2,1H3
InChIKeyDOJSQCNJRCYEIL-UHFFFAOYSA-N
XLogP3.10
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone?
The IUPAC name of [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone (CID 174532447) is [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone.
What is the SMILES notation for [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone?
The canonical SMILES for [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone is CC(O)C1C(=C=O)N(Cc2ccc(F)cc2)CCN1COc1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone?
The InChIKey is DOJSQCNJRCYEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-15(27)21-20(13-26)24(12-16-2-6-18(23)7-3-16)10-11-25(21)14-28-19-8-4-17(22)5-9-19/h2-9,15,21,27H,10-12,14H2,1H3.
What are the key properties of [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone?
[4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone has a molecular weight of 404.87 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenoxy)methyl]-1-[(4-fluorophenyl)methyl]-3-(1-hydroxyethyl)piperazin-2-ylidene]methanone is sourced from PubChem (CID 174532447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).