(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one

C22H26ClNO3 — CID 44601241

IUPAC(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)cc1CN(CC)CC
InChIInChI=1S/C22H26ClNO3/c1-4-24(5-2)15-17-13-19(21(26)14-22(17)27-6-3)20(25)12-9-16-7-10-18(23)11-8-16/h7-14,26H,4-6,15H2,1-3H3/b12-9+
InChIKeyYYJYJNSCJCVGTD-FMIVXFBMSA-N
MW387.91 g/mol
LogP5.18
Rot. Bonds9

About (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one (PubChem CID 44601241) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one
PubChem CID44601241
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)cc1CN(CC)CC
InChIInChI=1S/C22H26ClNO3/c1-4-24(5-2)15-17-13-19(21(26)14-22(17)27-6-3)20(25)12-9-16-7-10-18(23)11-8-16/h7-14,26H,4-6,15H2,1-3H3/b12-9+
InChIKeyYYJYJNSCJCVGTD-FMIVXFBMSA-N
XLogP5.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 175987777
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 44578090
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 44600770
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
(E)-3-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)prop-2-enamide
CID 7924174
(E)-3-(2,4-dichlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 44598993
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
CID 14977386
(E)-3-(2-chlorophenyl)-1-[4-ethoxy-2-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 44599167
(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 44600925

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one (CID 44601241) is (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one is CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)cc1CN(CC)CC.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one?
The InChIKey is YYJYJNSCJCVGTD-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-4-24(5-2)15-17-13-19(21(26)14-22(17)27-6-3)20(25)12-9-16-7-10-18(23)11-8-16/h7-14,26H,4-6,15H2,1-3H3/b12-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one has a molecular weight of 387.91 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 44601241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).