4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile

C20H17BrN2O — CID 172915022

IUPAC4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile
SMILESN#C/C(=C\c1ccc(OCCCCBr)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C20H17BrN2O/c21-11-1-2-12-24-20-9-5-16(6-10-20)13-19(15-23)18-7-3-17(14-22)4-8-18/h3-10,13H,1-2,11-12H2/b19-13+
InChIKeyAKYSCSKEDLFMQK-CPNJWEJPSA-N
MW381.27 g/mol
LogP5.18
Rot. Bonds7

About 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile

4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile (PubChem CID 172915022) has the molecular formula C20H17BrN2O and a molecular weight of 381.27 g/mol. Its IUPAC name is 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile
PubChem CID172915022
Molecular FormulaC20H17BrN2O
Molecular Weight381.27 g/mol
Exact Mass380.05
IUPAC Name4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile
SMILESN#C/C(=C\c1ccc(OCCCCBr)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C20H17BrN2O/c21-11-1-2-12-24-20-9-5-16(6-10-20)13-19(15-23)18-7-3-17(14-22)4-8-18/h3-10,13H,1-2,11-12H2/b19-13+
InChIKeyAKYSCSKEDLFMQK-CPNJWEJPSA-N
XLogP5.18
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.27
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile
CID 177473201
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 5474273
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
CID 160523288
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
(Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile
CID 177314227

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile (CID 172915022) is 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile is N#C/C(=C\c1ccc(OCCCCBr)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile?
The InChIKey is AKYSCSKEDLFMQK-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H17BrN2O/c21-11-1-2-12-24-20-9-5-16(6-10-20)13-19(15-23)18-7-3-17(14-22)4-8-18/h3-10,13H,1-2,11-12H2/b19-13+.
What are the key properties of 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile?
4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile has a molecular weight of 381.27 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[4-(4-bromobutoxy)phenyl]-1-cyanoethenyl]benzonitrile is sourced from PubChem (CID 172915022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).