[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone

C26H27ClN2O3 — CID 19323614

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
SMILESC=CCc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)o1
InChIInChI=1S/C26H27ClN2O3/c1-2-6-21-8-3-4-10-24(21)31-19-23-11-12-25(32-23)26(30)29-15-13-28(14-16-29)18-20-7-5-9-22(27)17-20/h2-5,7-12,17H,1,6,13-16,18-19H2
InChIKeyPWRDYTCUESLNJV-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.20
Rot. Bonds8

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 19323614) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
PubChem CID19323614
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
SMILESC=CCc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)o1
InChIInChI=1S/C26H27ClN2O3/c1-2-6-21-8-3-4-10-24(21)31-19-23-11-12-25(32-23)26(30)29-15-13-28(14-16-29)18-20-7-5-9-22(27)17-20/h2-5,7-12,17H,1,6,13-16,18-19H2
InChIKeyPWRDYTCUESLNJV-UHFFFAOYSA-N
XLogP5.20
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 19325286
[4-(4-chlorophenyl)piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 95754485
1-[4-[[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19323623
tert-butyl 4-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752559
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295297
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749744
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325652
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329583
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639
[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325278
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone (CID 19323614) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone is C=CCc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)o1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone?
The InChIKey is PWRDYTCUESLNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-2-6-21-8-3-4-10-24(21)31-19-23-11-12-25(32-23)26(30)29-15-13-28(14-16-29)18-20-7-5-9-22(27)17-20/h2-5,7-12,17H,1,6,13-16,18-19H2.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 450.97 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19323614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).