2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate

C21H22NO4- — CID 8727219

IUPAC2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C21H23NO4/c1-3-22(4-2)18-10-5-16(6-11-18)7-14-20(23)17-8-12-19(13-9-17)26-15-21(24)25/h5-14H,3-4,15H2,1-2H3,(H,24,25)/p-1/b14-7+
InChIKeySGYHRRHUCSRETP-VGOFMYFVSA-M
MW352.41 g/mol
LogP2.56
Rot. Bonds9

About 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate

2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate (PubChem CID 8727219) has the molecular formula C21H22NO4- and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
PubChem CID8727219
Molecular FormulaC21H22NO4-
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C21H23NO4/c1-3-22(4-2)18-10-5-16(6-11-18)7-14-20(23)17-8-12-19(13-9-17)26-15-21(24)25/h5-14H,3-4,15H2,1-2H3,(H,24,25)/p-1/b14-7+
InChIKeySGYHRRHUCSRETP-VGOFMYFVSA-M
XLogP2.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8684788
2-[3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727469
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8684769
(E)-3-[4-[(E)-3-[4-(diethylamino)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11574132
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate (CID 8727219) is 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate is CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate?
The InChIKey is SGYHRRHUCSRETP-VGOFMYFVSA-M. The full InChI is InChI=1S/C21H23NO4/c1-3-22(4-2)18-10-5-16(6-11-18)7-14-20(23)17-8-12-19(13-9-17)26-15-21(24)25/h5-14H,3-4,15H2,1-2H3,(H,24,25)/p-1/b14-7+.
What are the key properties of 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate?
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate has a molecular weight of 352.41 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 8727219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).