3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C26H26ClNO3 — CID 69217290

IUPAC3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-c3ccccc3Cl)ccc2OCCN(C)C)cc1
InChIInChI=1S/C26H26ClNO3/c1-28(2)16-17-31-26-15-11-20(23-6-4-5-7-24(23)27)18-21(26)10-14-25(29)19-8-12-22(30-3)13-9-19/h4-15,18H,16-17H2,1-3H3
InChIKeyFYUDYRNLFRNVOQ-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.85
Rot. Bonds9

About 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 69217290) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID69217290
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-c3ccccc3Cl)ccc2OCCN(C)C)cc1
InChIInChI=1S/C26H26ClNO3/c1-28(2)16-17-31-26-15-11-20(23-6-4-5-7-24(23)27)18-21(26)10-14-25(29)19-8-12-22(30-3)13-9-19/h4-15,18H,16-17H2,1-3H3
InChIKeyFYUDYRNLFRNVOQ-UHFFFAOYSA-N
XLogP5.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethoxyphenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69215001
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]benzaldehyde
CID 87737077
3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69219400
(E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one
CID 10320799
(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 10316180
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 69218969
(E)-3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11314501
1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 69217633
2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
CID 69218995
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 69218021
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 69217290) is 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(-c3ccccc3Cl)ccc2OCCN(C)C)cc1.
What is the InChIKey of 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is FYUDYRNLFRNVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-28(2)16-17-31-26-15-11-20(23-6-4-5-7-24(23)27)18-21(26)10-14-25(29)19-8-12-22(30-3)13-9-19/h4-15,18H,16-17H2,1-3H3.
What are the key properties of 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 435.95 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69217290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).