(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

C52H56N2O6 — CID 132967053

IUPAC(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
SMILESCOc1cc(/C=C(\C#N)c2ccc(OCCCCCCOc3ccc(C)cc3)cc2)c(OC)cc1/C=C(\C#N)c1ccc(OCCCCCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C52H56N2O6/c1-39-13-21-47(22-14-39)57-29-9-5-7-11-31-59-49-25-17-41(18-26-49)45(37-53)33-43-35-52(56-4)44(36-51(43)55-3)34-46(38-54)42-19-27-50(28-20-42)60-32-12-8-6-10-30-58-48-23-15-40(2)16-24-48/h13-28,33-36H,5-12,29-32H2,1-4H3/b45-33+,46-34+
InChIKeyTWDMRWUZOWEVKE-NCOOAAOESA-N
MW805.03 g/mol
LogP12.49
Rot. Bonds24

About (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

(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 (PubChem CID 132967053) has the molecular formula C52H56N2O6 and a molecular weight of 805.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132967053
Molecular FormulaC52H56N2O6
Molecular Weight805.03 g/mol
Exact Mass804.41
IUPAC Name(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
SMILESCOc1cc(/C=C(\C#N)c2ccc(OCCCCCCOc3ccc(C)cc3)cc2)c(OC)cc1/C=C(\C#N)c1ccc(OCCCCCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C52H56N2O6/c1-39-13-21-47(22-14-39)57-29-9-5-7-11-31-59-49-25-17-41(18-26-49)45(37-53)33-43-35-52(56-4)44(36-51(43)55-3)34-46(38-54)42-19-27-50(28-20-42)60-32-12-8-6-10-30-58-48-23-15-40(2)16-24-48/h13-28,33-36H,5-12,29-32H2,1-4H3/b45-33+,46-34+
InChIKeyTWDMRWUZOWEVKE-NCOOAAOESA-N
XLogP12.49
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.03
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (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 with MolForge

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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
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(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
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
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
(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374798
(E)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375488
(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-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4516861
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C(\C#N)c2ccc(OCCCCCCOc3ccc(C)cc3)cc2)c(OC)cc1/C=C(\C#N)c1ccc(OCCCCCCOc2ccc(C)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is TWDMRWUZOWEVKE-NCOOAAOESA-N. The full InChI is InChI=1S/C52H56N2O6/c1-39-13-21-47(22-14-39)57-29-9-5-7-11-31-59-49-25-17-41(18-26-49)45(37-53)33-43-35-52(56-4)44(36-51(43)55-3)34-46(38-54)42-19-27-50(28-20-42)60-32-12-8-6-10-30-58-48-23-15-40(2)16-24-48/h13-28,33-36H,5-12,29-32H2,1-4H3/b45-33+,46-34+.
What are the key properties of (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?
(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 has a molecular weight of 805.03 g/mol, XLogP of 12.49, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132967053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).