[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

C19H16Cl3FN2O3 — CID 55403110

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESO=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H16Cl3FN2O3/c20-12-2-1-3-13(8-12)24-4-6-25(7-5-24)18(26)11-28-19(27)14-9-17(23)16(22)10-15(14)21/h1-3,8-10H,4-7,11H2
InChIKeyKMSBPVRFWZCQNX-UHFFFAOYSA-N
MW445.71 g/mol
LogP4.29
Rot. Bonds4

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 55403110) has the molecular formula C19H16Cl3FN2O3 and a molecular weight of 445.71 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
PubChem CID55403110
Molecular FormulaC19H16Cl3FN2O3
Molecular Weight445.71 g/mol
Exact Mass444.02
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESO=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H16Cl3FN2O3/c20-12-2-1-3-13(8-12)24-4-6-25(7-5-24)18(26)11-28-19(27)14-9-17(23)16(22)10-15(14)21/h1-3,8-10H,4-7,11H2
InChIKeyKMSBPVRFWZCQNX-UHFFFAOYSA-N
XLogP4.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.71
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203423
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341308
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886506
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483682
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23859997
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925040
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
CID 34121265
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (CID 55403110) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is O=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is KMSBPVRFWZCQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3FN2O3/c20-12-2-1-3-13(8-12)24-4-6-25(7-5-24)18(26)11-28-19(27)14-9-17(23)16(22)10-15(14)21/h1-3,8-10H,4-7,11H2.
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 445.71 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 55403110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).