3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile

C50H68N2O4 — CID 69448432

IUPAC3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
SMILESCCCCCCCCCCCCOc1ccc(C(C#N)=Cc2cc(OC)c(C=C(C#N)c3ccc(OCCCCCCCCCCCC)cc3)cc2OC)cc1
InChIInChI=1S/C50H68N2O4/c1-5-7-9-11-13-15-17-19-21-23-33-55-47-29-25-41(26-30-47)45(39-51)35-43-37-50(54-4)44(38-49(43)53-3)36-46(40-52)42-27-31-48(32-28-42)56-34-24-22-20-18-16-14-12-10-8-6-2/h25-32,35-38H,5-24,33-34H2,1-4H3
InChIKeyBGELPKVICDEGOW-UHFFFAOYSA-N
MW761.10 g/mol
LogP14.43
Rot. Bonds30

About 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile

3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile (PubChem CID 69448432) has the molecular formula C50H68N2O4 and a molecular weight of 761.10 g/mol. Its IUPAC name is 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
PubChem CID69448432
Molecular FormulaC50H68N2O4
Molecular Weight761.10 g/mol
Exact Mass760.52
IUPAC Name3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
SMILESCCCCCCCCCCCCOc1ccc(C(C#N)=Cc2cc(OC)c(C=C(C#N)c3ccc(OCCCCCCCCCCCC)cc3)cc2OC)cc1
InChIInChI=1S/C50H68N2O4/c1-5-7-9-11-13-15-17-19-21-23-33-55-47-29-25-41(26-30-47)45(39-51)35-43-37-50(54-4)44(38-49(43)53-3)36-46(40-52)42-27-31-48(32-28-42)56-34-24-22-20-18-16-14-12-10-8-6-2/h25-32,35-38H,5-24,33-34H2,1-4H3
InChIKeyBGELPKVICDEGOW-UHFFFAOYSA-N
XLogP14.43
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.10
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 87836593
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177426528
(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177421920
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile (CID 69448432) is 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile is CCCCCCCCCCCCOc1ccc(C(C#N)=Cc2cc(OC)c(C=C(C#N)c3ccc(OCCCCCCCCCCCC)cc3)cc2OC)cc1.
What is the InChIKey of 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile?
The InChIKey is BGELPKVICDEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N2O4/c1-5-7-9-11-13-15-17-19-21-23-33-55-47-29-25-41(26-30-47)45(39-51)35-43-37-50(54-4)44(38-49(43)53-3)36-46(40-52)42-27-31-48(32-28-42)56-34-24-22-20-18-16-14-12-10-8-6-2/h25-32,35-38H,5-24,33-34H2,1-4H3.
What are the key properties of 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile?
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile has a molecular weight of 761.10 g/mol, XLogP of 14.43, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 69448432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).