4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline

C25H32Cl2N2O — CID 19861535

IUPAC4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline
SMILESCCCCOC(/C=C/C=C/c1ccc(N(C)C)cc1Cl)c1ccc(N(C)C)cc1Cl
InChIInChI=1S/C25H32Cl2N2O/c1-6-7-16-30-25(22-15-14-21(29(4)5)18-24(22)27)11-9-8-10-19-12-13-20(28(2)3)17-23(19)26/h8-15,17-18,25H,6-7,16H2,1-5H3/b10-8+,11-9+
InChIKeyVHILDEWBPZNYSW-GFULKKFKSA-N
MW447.45 g/mol
LogP7.25
Rot. Bonds10

About 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline

4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline (PubChem CID 19861535) has the molecular formula C25H32Cl2N2O and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline
PubChem CID19861535
Molecular FormulaC25H32Cl2N2O
Molecular Weight447.45 g/mol
Exact Mass446.19
IUPAC Name4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline
SMILESCCCCOC(/C=C/C=C/c1ccc(N(C)C)cc1Cl)c1ccc(N(C)C)cc1Cl
InChIInChI=1S/C25H32Cl2N2O/c1-6-7-16-30-25(22-15-14-21(29(4)5)18-24(22)27)11-9-8-10-19-12-13-20(28(2)3)17-23(19)26/h8-15,17-18,25H,6-7,16H2,1-5H3/b10-8+,11-9+
InChIKeyVHILDEWBPZNYSW-GFULKKFKSA-N
XLogP7.25
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline?
The IUPAC name of 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline (CID 19861535) is 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline?
The canonical SMILES for 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline is CCCCOC(/C=C/C=C/c1ccc(N(C)C)cc1Cl)c1ccc(N(C)C)cc1Cl.
What is the InChIKey of 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline?
The InChIKey is VHILDEWBPZNYSW-GFULKKFKSA-N. The full InChI is InChI=1S/C25H32Cl2N2O/c1-6-7-16-30-25(22-15-14-21(29(4)5)18-24(22)27)11-9-8-10-19-12-13-20(28(2)3)17-23(19)26/h8-15,17-18,25H,6-7,16H2,1-5H3/b10-8+,11-9+.
What are the key properties of 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline?
4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline has a molecular weight of 447.45 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-5-butoxy-5-[2-chloro-4-(dimethylamino)phenyl]penta-1,3-dienyl]-3-chloro-N,N-dimethylaniline is sourced from PubChem (CID 19861535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).