About 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 67227332) has the molecular formula C32H33Cl2FN2O3
and a molecular weight of 583.53 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid |
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| PubChem CID | 67227332 |
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| Molecular Formula | C32H33Cl2FN2O3 |
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| Molecular Weight | 583.53 g/mol |
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| Exact Mass | 582.19 |
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| IUPAC Name | 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid |
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| SMILES | CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cccc(Cl)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
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| InChI | InChI=1S/C32H33Cl2FN2O3/c1-32(2)13-12-22(26(19-32)21-6-8-23(33)9-7-21)20-36-14-16-37(17-15-36)24-10-11-25(31(38)39)29(18-24)40-28-5-3-4-27(34)30(28)35/h3-11,18H,12-17,19-20H2,1-2H3,(H,38,39) |
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| InChIKey | KMBGQTQMNXUVLR-UHFFFAOYSA-N |
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| XLogP | 8.41 |
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| TPSA | 53.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.53 |
| LogP ≤ 5 | 8.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (CID 67227332) is 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cccc(Cl)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is KMBGQTQMNXUVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2FN2O3/c1-32(2)13-12-22(26(19-32)21-6-8-23(33)9-7-21)20-36-14-16-37(17-15-36)24-10-11-25(31(38)39)29(18-24)40-28-5-3-4-27(34)30(28)35/h3-11,18H,12-17,19-20H2,1-2H3,(H,38,39).
What are the key properties of 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?
2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 583.53 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 67227332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).