1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid

C23H24N2O2 — CID 70099065

IUPAC1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccccc3)cc2)C=CC=CC1N1CCNCC1
InChIInChI=1S/C23H24N2O2/c26-22(27)23(13-5-4-8-21(23)25-16-14-24-15-17-25)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13,21,24H,14-17H2,(H,26,27)
InChIKeyYTLHOLGYPGLBEF-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.08
Rot. Bonds4

About 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid

1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70099065) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70099065
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccccc3)cc2)C=CC=CC1N1CCNCC1
InChIInChI=1S/C23H24N2O2/c26-22(27)23(13-5-4-8-21(23)25-16-14-24-15-17-25)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13,21,24H,14-17H2,(H,26,27)
InChIKeyYTLHOLGYPGLBEF-UHFFFAOYSA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid (CID 70099065) is 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccccc3)cc2)C=CC=CC1N1CCNCC1.
What is the InChIKey of 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YTLHOLGYPGLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c26-22(27)23(13-5-4-8-21(23)25-16-14-24-15-17-25)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13,21,24H,14-17H2,(H,26,27).
What are the key properties of 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-6-piperazin-1-ylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70099065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).