[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C25H29ClN2O2 — CID 60564252

IUPAC[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(C/C=C/c2ccccc2)CC1)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C25H29ClN2O2/c26-23-10-4-9-22(20-23)25(11-18-30-19-12-25)24(29)28-16-14-27(15-17-28)13-5-8-21-6-2-1-3-7-21/h1-10,20H,11-19H2/b8-5+
InChIKeyAMZVWNDHBTWONM-VMPITWQZSA-N
MW424.97 g/mol
LogP4.25
Rot. Bonds5

About [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 60564252) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID60564252
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(C/C=C/c2ccccc2)CC1)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C25H29ClN2O2/c26-23-10-4-9-22(20-23)25(11-18-30-19-12-25)24(29)28-16-14-27(15-17-28)13-5-8-21-6-2-1-3-7-21/h1-10,20H,11-19H2/b8-5+
InChIKeyAMZVWNDHBTWONM-VMPITWQZSA-N
XLogP4.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(3-fluorophenyl)oxan-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76870125
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252081
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
[4-(3-chlorophenyl)oxan-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563572
[1-(3-chlorophenyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 110436800
(3-hydroxyoxetan-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 166264446
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
2-(4-chlorophenyl)-1-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]ethanone
CID 78891083
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 112822226
2-[4-[4-(3-chlorophenyl)oxane-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890820
[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580343
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 60564252) is [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(N1CCN(C/C=C/c2ccccc2)CC1)C1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is AMZVWNDHBTWONM-VMPITWQZSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c26-23-10-4-9-22(20-23)25(11-18-30-19-12-25)24(29)28-16-14-27(15-17-28)13-5-8-21-6-2-1-3-7-21/h1-10,20H,11-19H2/b8-5+.
What are the key properties of [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 424.97 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 60564252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).