4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one

C22H26ClNO3 — CID 54410104

IUPAC4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one
SMILESCCN(CC)CCOc1ccc(OC(=Cc2ccc(Cl)cc2)C(C)=O)cc1
InChIInChI=1S/C22H26ClNO3/c1-4-24(5-2)14-15-26-20-10-12-21(13-11-20)27-22(17(3)25)16-18-6-8-19(23)9-7-18/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyVTMXKMFWUOELOA-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.07
Rot. Bonds10

About 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one

4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one (PubChem CID 54410104) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one
PubChem CID54410104
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one
SMILESCCN(CC)CCOc1ccc(OC(=Cc2ccc(Cl)cc2)C(C)=O)cc1
InChIInChI=1S/C22H26ClNO3/c1-4-24(5-2)14-15-26-20-10-12-21(13-11-20)27-22(17(3)25)16-18-6-8-19(23)9-7-18/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyVTMXKMFWUOELOA-UHFFFAOYSA-N
XLogP5.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one
CID 6857996
2-[4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine
CID 71776885
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6444875
2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride
CID 6444874
[4-[2-(diethylamino)ethoxy]phenyl] propanoate
CID 90991611
[4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate
CID 155808930
methyl 3-[2-(4-chlorophenoxy)ethyl-ethylamino]propanoate
CID 62027354
N,N-diethyl-2-[4-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]phenoxy]ethanamine
CID 6913690
(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69052760
N-[2-(4-chlorophenoxy)ethyl]-N-propylpropan-1-amine
CID 5261961
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one?
The IUPAC name of 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one (CID 54410104) is 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one is CCN(CC)CCOc1ccc(OC(=Cc2ccc(Cl)cc2)C(C)=O)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one?
The InChIKey is VTMXKMFWUOELOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-4-24(5-2)14-15-26-20-10-12-21(13-11-20)27-22(17(3)25)16-18-6-8-19(23)9-7-18/h6-13,16H,4-5,14-15H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one?
4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one has a molecular weight of 387.91 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one is sourced from PubChem (CID 54410104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).