(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile

C34H44N2O2 — CID 58282390

IUPAC(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
SMILES[C-]#[N+]/C(=C\c1cc(C)c(C)cc1OCCCCCC)c1cc(OCCCCCC)c(/C(C#N)=C/C)cc1C
InChIInChI=1S/C34H44N2O2/c1-8-11-13-15-17-37-33-21-26(5)25(4)19-29(33)22-32(36-7)30-23-34(38-18-16-14-12-9-2)31(20-27(30)6)28(10-3)24-35/h10,19-23H,8-9,11-18H2,1-6H3/b28-10+,32-22-
InChIKeySTQYMLWEAVGHNJ-HMAXJQFMSA-N
MW512.74 g/mol
LogP9.87
Rot. Bonds15

About (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile

(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile (PubChem CID 58282390) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
PubChem CID58282390
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC Name(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
SMILES[C-]#[N+]/C(=C\c1cc(C)c(C)cc1OCCCCCC)c1cc(OCCCCCC)c(/C(C#N)=C/C)cc1C
InChIInChI=1S/C34H44N2O2/c1-8-11-13-15-17-37-33-21-26(5)25(4)19-29(33)22-32(36-7)30-23-34(38-18-16-14-12-9-2)31(20-27(30)6)28(10-3)24-35/h10,19-23H,8-9,11-18H2,1-6H3/b28-10+,32-22-
InChIKeySTQYMLWEAVGHNJ-HMAXJQFMSA-N
XLogP9.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile
CID 58835633
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957
(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-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline
CID 158938002
(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
(Z)-2-[4-[(Z)-1-cyano-2-(5-methylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]but-2-enenitrile;2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile;thiophene-2,5-dicarbaldehyde
CID 160869936
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 178069419
(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile
CID 123468853
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile?
The IUPAC name of (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile (CID 58282390) is (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile is [C-]#[N+]/C(=C\c1cc(C)c(C)cc1OCCCCCC)c1cc(OCCCCCC)c(/C(C#N)=C/C)cc1C.
What is the InChIKey of (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile?
The InChIKey is STQYMLWEAVGHNJ-HMAXJQFMSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-8-11-13-15-17-37-33-21-26(5)25(4)19-29(33)22-32(36-7)30-23-34(38-18-16-14-12-9-2)31(20-27(30)6)28(10-3)24-35/h10,19-23H,8-9,11-18H2,1-6H3/b28-10+,32-22-.
What are the key properties of (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile?
(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile has a molecular weight of 512.74 g/mol, XLogP of 9.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile is sourced from PubChem (CID 58282390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).