(Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile

C29H29Cl2N3O2 — CID 162650508

IUPAC(Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile
SMILESCc1ccc(N2CCN(CC(O)COc3ccc(/C=C(\C#N)c4ccc(Cl)c(Cl)c4)cc3)CC2)cc1
InChIInChI=1S/C29H29Cl2N3O2/c1-21-2-7-25(8-3-21)34-14-12-33(13-15-34)19-26(35)20-36-27-9-4-22(5-10-27)16-24(18-32)23-6-11-28(30)29(31)17-23/h2-11,16-17,26,35H,12-15,19-20H2,1H3/b24-16+
InChIKeyIUBFDLIWHRDKAL-LFVJCYFKSA-N
MW522.48 g/mol
LogP5.93
Rot. Bonds8

About (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile

(Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile (PubChem CID 162650508) has the molecular formula C29H29Cl2N3O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile
PubChem CID162650508
Molecular FormulaC29H29Cl2N3O2
Molecular Weight522.48 g/mol
Exact Mass521.16
IUPAC Name(Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile
SMILESCc1ccc(N2CCN(CC(O)COc3ccc(/C=C(\C#N)c4ccc(Cl)c(Cl)c4)cc3)CC2)cc1
InChIInChI=1S/C29H29Cl2N3O2/c1-21-2-7-25(8-3-21)34-14-12-33(13-15-34)19-26(35)20-36-27-9-4-22(5-10-27)16-24(18-32)23-6-11-28(30)29(31)17-23/h2-11,16-17,26,35H,12-15,19-20H2,1H3/b24-16+
InChIKeyIUBFDLIWHRDKAL-LFVJCYFKSA-N
XLogP5.93
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 2962059
[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]urea
CID 67250924

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile (CID 162650508) is (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile is Cc1ccc(N2CCN(CC(O)COc3ccc(/C=C(\C#N)c4ccc(Cl)c(Cl)c4)cc3)CC2)cc1.
What is the InChIKey of (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile?
The InChIKey is IUBFDLIWHRDKAL-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H29Cl2N3O2/c1-21-2-7-25(8-3-21)34-14-12-33(13-15-34)19-26(35)20-36-27-9-4-22(5-10-27)16-24(18-32)23-6-11-28(30)29(31)17-23/h2-11,16-17,26,35H,12-15,19-20H2,1H3/b24-16+.
What are the key properties of (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile?
(Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile has a molecular weight of 522.48 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dichlorophenyl)-3-[4-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 162650508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).