4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline

C28H33N3O — CID 42644262

IUPAC4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)ncn2)cc1
InChIInChI=1S/C28H33N3O/c1-4-5-6-7-20-32-28-18-12-24(13-19-28)9-15-26-21-25(29-22-30-26)14-8-23-10-16-27(17-11-23)31(2)3/h8-19,21-22H,4-7,20H2,1-3H3/b14-8+,15-9+
InChIKeyVYXCERHDNMXEPT-VOMDNODZSA-N
MW427.59 g/mol
LogP6.84
Rot. Bonds11

About 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 42644262) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline
PubChem CID42644262
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)ncn2)cc1
InChIInChI=1S/C28H33N3O/c1-4-5-6-7-20-32-28-18-12-24(13-19-28)9-15-26-21-25(29-22-30-26)14-8-23-10-16-27(17-11-23)31(2)3/h8-19,21-22H,4-7,20H2,1-3H3/b14-8+,15-9+
InChIKeyVYXCERHDNMXEPT-VOMDNODZSA-N
XLogP6.84
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline
CID 42643531
4-hexoxy-N,N-dimethylaniline
CID 19782341
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
4-[[2-fluoro-4-[(E)-2-(4-octoxyphenyl)ethenyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 164842946
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
CID 135564251
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
3-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-5-[(E)-2-[3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-5-[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 16663370
2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
CID 6184347

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline (CID 42644262) is 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline is CCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)ncn2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is VYXCERHDNMXEPT-VOMDNODZSA-N. The full InChI is InChI=1S/C28H33N3O/c1-4-5-6-7-20-32-28-18-12-24(13-19-28)9-15-26-21-25(29-22-30-26)14-8-23-10-16-27(17-11-23)31(2)3/h8-19,21-22H,4-7,20H2,1-3H3/b14-8+,15-9+.
What are the key properties of 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 427.59 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 42644262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).