(Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile

C42H60N2O4 — CID 121276422

IUPAC(Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile
SMILESC/C=C(\C#N)c1cc(OCCC(C)CCCC(C)C)c(/C(C#N)=C/c2cc(OCCC(C)CCCC(C)C)c(C)cc2OC)cc1CO
InChIInChI=1S/C42H60N2O4/c1-10-34(26-43)38-25-42(48-20-18-32(7)16-12-14-30(4)5)39(23-37(38)28-45)36(27-44)22-35-24-40(33(8)21-41(35)46-9)47-19-17-31(6)15-11-13-29(2)3/h10,21-25,29-32,45H,11-20,28H2,1-9H3/b34-10+,36-22+
InChIKeyRKRKOTVYUGSFPT-RRNVMMDWSA-N
MW656.95 g/mol
LogP10.95
Rot. Bonds21

About (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile

(Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile (PubChem CID 121276422) has the molecular formula C42H60N2O4 and a molecular weight of 656.95 g/mol. Its IUPAC name is (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile
PubChem CID121276422
Molecular FormulaC42H60N2O4
Molecular Weight656.95 g/mol
Exact Mass656.46
IUPAC Name(Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile
SMILESC/C=C(\C#N)c1cc(OCCC(C)CCCC(C)C)c(/C(C#N)=C/c2cc(OCCC(C)CCCC(C)C)c(C)cc2OC)cc1CO
InChIInChI=1S/C42H60N2O4/c1-10-34(26-43)38-25-42(48-20-18-32(7)16-12-14-30(4)5)39(23-37(38)28-45)36(27-44)22-35-24-40(33(8)21-41(35)46-9)47-19-17-31(6)15-11-13-29(2)3/h10,21-25,29-32,45H,11-20,28H2,1-9H3/b34-10+,36-22+
InChIKeyRKRKOTVYUGSFPT-RRNVMMDWSA-N
XLogP10.95
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile with MolForge

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Related Compounds

1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
CID 58282390
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
9,9-dimethyl-2-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]-7-[(E)-prop-1-enyl]fluorene;(Z)-2-[5-(hydroxymethyl)-4-[(Z)-1-isocyano-2-[5-methoxy-4-methyl-2-(2-methylbutoxy)phenyl]ethenyl]-2-(2-methylbutoxy)phenyl]but-2-enenitrile;1-methoxy-2-methyl-4-(2-methylbutoxy)-5-[(E)-prop-1-enyl]benzene;1-methoxy-2-methyl-4-(2-methylbutoxy)-5-[(E)-2-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]benzene;7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole;2,7,9,9-tetramethylfluorene
CID 161386509
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile?
The IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile (CID 121276422) is (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile is C/C=C(\C#N)c1cc(OCCC(C)CCCC(C)C)c(/C(C#N)=C/c2cc(OCCC(C)CCCC(C)C)c(C)cc2OC)cc1CO.
What is the InChIKey of (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile?
The InChIKey is RKRKOTVYUGSFPT-RRNVMMDWSA-N. The full InChI is InChI=1S/C42H60N2O4/c1-10-34(26-43)38-25-42(48-20-18-32(7)16-12-14-30(4)5)39(23-37(38)28-45)36(27-44)22-35-24-40(33(8)21-41(35)46-9)47-19-17-31(6)15-11-13-29(2)3/h10,21-25,29-32,45H,11-20,28H2,1-9H3/b34-10+,36-22+.
What are the key properties of (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile?
(Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile has a molecular weight of 656.95 g/mol, XLogP of 10.95, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[(Z)-1-cyano-2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-methylphenyl]ethenyl]-5-(3,7-dimethyloctoxy)-2-(hydroxymethyl)phenyl]but-2-enenitrile is sourced from PubChem (CID 121276422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).