2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine

C24H29ClFNO — CID 164901752

IUPAC2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine
SMILESC/C=C(C)/C(Cl)=C(/c1ccc(F)cc1)c1ccc(OCCN(CC)CC)cc1
InChIInChI=1S/C24H29ClFNO/c1-5-18(4)24(25)23(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)28-17-16-27(6-2)7-3/h5,8-15H,6-7,16-17H2,1-4H3/b18-5+,24-23+
InChIKeyUEJGBBBJXLYVDE-UBGMJZJCSA-N
MW401.95 g/mol
LogP6.51
Rot. Bonds9

About 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine

2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine (PubChem CID 164901752) has the molecular formula C24H29ClFNO and a molecular weight of 401.95 g/mol. Its IUPAC name is 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine
PubChem CID164901752
Molecular FormulaC24H29ClFNO
Molecular Weight401.95 g/mol
Exact Mass401.19
IUPAC Name2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine
SMILESC/C=C(C)/C(Cl)=C(/c1ccc(F)cc1)c1ccc(OCCN(CC)CC)cc1
InChIInChI=1S/C24H29ClFNO/c1-5-18(4)24(25)23(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)28-17-16-27(6-2)7-3/h5,8-15H,6-7,16-17H2,1-4H3/b18-5+,24-23+
InChIKeyUEJGBBBJXLYVDE-UBGMJZJCSA-N
XLogP6.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.95
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile
CID 3003787
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
1-[ethyl-[3-(4-fluorophenoxy)propyl]amino]-2-methylpropan-2-ol
CID 78963624
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
3-[4-[2-(diethylamino)ethoxy]phenyl]-2,3-diphenylprop-2-en-1-amine
CID 54115203
N,N-diethyl-2-[4-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]phenoxy]ethanamine
CID 6913690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine (CID 164901752) is 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine is C/C=C(C)/C(Cl)=C(/c1ccc(F)cc1)c1ccc(OCCN(CC)CC)cc1.
What is the InChIKey of 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine?
The InChIKey is UEJGBBBJXLYVDE-UBGMJZJCSA-N. The full InChI is InChI=1S/C24H29ClFNO/c1-5-18(4)24(25)23(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)28-17-16-27(6-2)7-3/h5,8-15H,6-7,16-17H2,1-4H3/b18-5+,24-23+.
What are the key properties of 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine?
2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine has a molecular weight of 401.95 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 164901752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).