4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline

C24H31NO — CID 59296825

IUPAC4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
SMILESCCCCOc1ccc(/C=C/C=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C24H31NO/c1-4-7-20-26-24-18-14-22(15-19-24)11-9-8-10-21-12-16-23(17-13-21)25(5-2)6-3/h8-19H,4-7,20H2,1-3H3/b10-8+,11-9+
InChIKeyRPKHFVMROILOTE-GFULKKFKSA-N
MW349.52 g/mol
LogP6.44
Rot. Bonds10

About 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline

4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline (PubChem CID 59296825) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
PubChem CID59296825
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
SMILESCCCCOc1ccc(/C=C/C=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C24H31NO/c1-4-7-20-26-24-18-14-22(15-19-24)11-9-8-10-21-12-16-23(17-13-21)25(5-2)6-3/h8-19H,4-7,20H2,1-3H3/b10-8+,11-9+
InChIKeyRPKHFVMROILOTE-GFULKKFKSA-N
XLogP6.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
CID 59296852
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
(2E,4E,6E,8E,10E)-11-(4-hexoxyphenyl)undeca-2,4,6,8,10-pentaenal
CID 15500974
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
CID 23620080
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 167030876
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-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
N,N-diethyl-4-[(1E,3E,5E)-6-(1-ethylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 177390544

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline?
The IUPAC name of 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline (CID 59296825) is 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline is CCCCOc1ccc(/C=C/C=C/c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline?
The InChIKey is RPKHFVMROILOTE-GFULKKFKSA-N. The full InChI is InChI=1S/C24H31NO/c1-4-7-20-26-24-18-14-22(15-19-24)11-9-8-10-21-12-16-23(17-13-21)25(5-2)6-3/h8-19H,4-7,20H2,1-3H3/b10-8+,11-9+.
What are the key properties of 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline?
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline has a molecular weight of 349.52 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline is sourced from PubChem (CID 59296825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).