[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

C27H27Cl2FN2O3 — CID 11329788

IUPAC[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl2FN2O3/c1-34-25-9-5-21(16-26(25)35-15-10-20-4-6-22(28)17-24(20)29)27(33)32-13-11-31(12-14-32)18-19-2-7-23(30)8-3-19/h2-9,16-17H,10-15,18H2,1H3
InChIKeyHOLPNXWHHIMZAU-UHFFFAOYSA-N
MW517.43 g/mol
LogP5.72
Rot. Bonds8

About [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 11329788) has the molecular formula C27H27Cl2FN2O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID11329788
Molecular FormulaC27H27Cl2FN2O3
Molecular Weight517.43 g/mol
Exact Mass516.14
IUPAC Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H27Cl2FN2O3/c1-34-25-9-5-21(16-26(25)35-15-10-20-4-6-22(28)17-24(20)29)27(33)32-13-11-31(12-14-32)18-19-2-7-23(30)8-3-19/h2-9,16-17H,10-15,18H2,1H3
InChIKeyHOLPNXWHHIMZAU-UHFFFAOYSA-N
XLogP5.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 11329788) is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HOLPNXWHHIMZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O3/c1-34-25-9-5-21(16-26(25)35-15-10-20-4-6-22(28)17-24(20)29)27(33)32-13-11-31(12-14-32)18-19-2-7-23(30)8-3-19/h2-9,16-17H,10-15,18H2,1H3.
What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 517.43 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11329788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).