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

C26H27NO3 — CID 69217633

IUPAC1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(-c3ccccc3)ccc2OCCN(C)C)cc1
InChIInChI=1S/C26H27NO3/c1-27(2)17-18-30-26-16-12-22(21-7-5-4-6-8-21)19-24(26)25(28)15-11-20-9-13-23(29-3)14-10-20/h4-16,19H,17-18H2,1-3H3
InChIKeySVTXHYSWQOYDGG-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.20
Rot. Bonds9

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

1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 69217633) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID69217633
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(-c3ccccc3)ccc2OCCN(C)C)cc1
InChIInChI=1S/C26H27NO3/c1-27(2)17-18-30-26-16-12-22(21-7-5-4-6-8-21)19-24(26)25(28)15-11-20-9-13-23(29-3)14-10-20/h4-16,19H,17-18H2,1-3H3
InChIKeySVTXHYSWQOYDGG-UHFFFAOYSA-N
XLogP5.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.20
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

(E)-3-(2-chloro-4-methoxyphenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]prop-2-en-1-one
CID 10320799
3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69217555
1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 69218165
(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one
CID 10020096
(E)-1-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69217664
3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 69217290
(E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one
CID 10458803
3-[5-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69219400
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
CID 91970397
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 69217633) is 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc(-c3ccccc3)ccc2OCCN(C)C)cc1.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is SVTXHYSWQOYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-27(2)17-18-30-26-16-12-22(21-7-5-4-6-8-21)19-24(26)25(28)15-11-20-9-13-23(29-3)14-10-20/h4-16,19H,17-18H2,1-3H3.
What are the key properties of 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 401.51 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69217633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).