3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile

C30H26ClN5O — CID 122439269

IUPAC3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIInChI=1S/C30H26ClN5O/c31-28-18-24(16-26(19-28)21-34-11-10-33-22-34)5-4-23-6-8-29(9-7-23)35-12-14-36(15-13-35)30(37)27-3-1-2-25(17-27)20-32/h1-11,16-19,22H,12-15,21H2/b5-4+
InChIKeyHOVKQMYQRXLQCC-SNAWJCMRSA-N
MW508.03 g/mol
LogP5.59
Rot. Bonds6

About 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile

3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 122439269) has the molecular formula C30H26ClN5O and a molecular weight of 508.03 g/mol. Its IUPAC name is 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile
PubChem CID122439269
Molecular FormulaC30H26ClN5O
Molecular Weight508.03 g/mol
Exact Mass507.18
IUPAC Name3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIInChI=1S/C30H26ClN5O/c31-28-18-24(16-26(19-28)21-34-11-10-33-22-34)5-4-23-6-8-29(9-7-23)35-12-14-36(15-13-35)30(37)27-3-1-2-25(17-27)20-32/h1-11,16-19,22H,12-15,21H2/b5-4+
InChIKeyHOVKQMYQRXLQCC-SNAWJCMRSA-N
XLogP5.59
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile (CID 122439269) is 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1.
What is the InChIKey of 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is HOVKQMYQRXLQCC-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H26ClN5O/c31-28-18-24(16-26(19-28)21-34-11-10-33-22-34)5-4-23-6-8-29(9-7-23)35-12-14-36(15-13-35)30(37)27-3-1-2-25(17-27)20-32/h1-11,16-19,22H,12-15,21H2/b5-4+.
What are the key properties of 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 508.03 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(E)-2-[3-chloro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122439269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).