1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone

C27H30N2O2+2 — CID 4226166

IUPAC1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone
SMILESCCOc1ccc(C(=O)C[NH+]2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C27H28N2O2/c1-2-31-21-13-11-20(12-14-21)26(30)19-28-15-17-29(18-16-28)27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-14,27H,2,15-19H2,1H3/p+2
InChIKeyAIKDLHXVABWTGL-UHFFFAOYSA-P
MW414.55 g/mol
LogP1.82
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone

1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone (PubChem CID 4226166) has the molecular formula C27H30N2O2+2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone
PubChem CID4226166
Molecular FormulaC27H30N2O2+2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone
SMILESCCOc1ccc(C(=O)C[NH+]2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1
InChIInChI=1S/C27H28N2O2/c1-2-31-21-13-11-20(12-14-21)26(30)19-28-15-17-29(18-16-28)27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-14,27H,2,15-19H2,1H3/p+2
InChIKeyAIKDLHXVABWTGL-UHFFFAOYSA-P
XLogP1.82
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(2S,3S)-2-benzoyl-2,3-dihydro-1-benzofuran-3-yl]-1-(4-ethoxyphenyl)ethanone
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(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone (CID 4226166) is 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone is CCOc1ccc(C(=O)C[NH+]2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone?
The InChIKey is AIKDLHXVABWTGL-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H28N2O2/c1-2-31-21-13-11-20(12-14-21)26(30)19-28-15-17-29(18-16-28)27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-14,27H,2,15-19H2,1H3/p+2.
What are the key properties of 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone?
1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 414.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 4226166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).