(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one

C22H26ClNO3 — CID 6857996

IUPAC(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one
SMILESCCN(CC)CCOc1ccc(Cl)cc1O/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C22H26ClNO3/c1-4-24(5-2)13-14-26-20-12-11-19(23)16-22(20)27-21(17(3)25)15-18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3/b21-15-
InChIKeyDNLGSDGKQPIXNJ-QNGOZBTKSA-N
MW387.91 g/mol
LogP5.07
Rot. Bonds10

About (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one

(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one (PubChem CID 6857996) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one
PubChem CID6857996
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one
SMILESCCN(CC)CCOc1ccc(Cl)cc1O/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C22H26ClNO3/c1-4-24(5-2)13-14-26-20-12-11-19(23)16-22(20)27-21(17(3)25)15-18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3/b21-15-
InChIKeyDNLGSDGKQPIXNJ-QNGOZBTKSA-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

4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one
CID 54410104
(Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one
CID 6435724
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 42297527
(E)-3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-ol
CID 6435722
(1R)-1-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]ethanol
CID 63364400
(Z)-3-[2-[2-(diethylamino)ethoxy]phenoxy]pent-3-en-2-one;2-hydroxypropane-1,2,3-tricarboxylate
CID 20840885
2-[4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine
CID 71776885
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N,N-diethylethanamine
CID 39291785
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106
2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6444875
[2-[2-(diethylamino)ethoxy]phenyl]boronic acid
CID 43145279
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one (CID 6857996) is (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one is CCN(CC)CCOc1ccc(Cl)cc1O/C(=C\c1ccccc1)C(C)=O.
What is the InChIKey of (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one?
The InChIKey is DNLGSDGKQPIXNJ-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-4-24(5-2)13-14-26-20-12-11-19(23)16-22(20)27-21(17(3)25)15-18-9-7-6-8-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3/b21-15-.
What are the key properties of (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one?
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-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 (Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 6857996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).