(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one

C22H19Cl3N2O3 — CID 19553058

IUPAC(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1ccc(OC)c(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C22H19Cl3N2O3/c1-3-27-19(8-9-26-27)20(28)6-4-14-5-7-21(29-2)15(10-14)13-30-22-17(24)11-16(23)12-18(22)25/h4-12H,3,13H2,1-2H3/b6-4+
InChIKeyPFYZJSKDTCPNMX-GQCTYLIASA-N
MW465.76 g/mol
LogP6.35
Rot. Bonds8

About (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19553058) has the molecular formula C22H19Cl3N2O3 and a molecular weight of 465.76 g/mol. Its IUPAC name is (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19553058
Molecular FormulaC22H19Cl3N2O3
Molecular Weight465.76 g/mol
Exact Mass464.05
IUPAC Name(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1ccc(OC)c(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C22H19Cl3N2O3/c1-3-27-19(8-9-26-27)20(28)6-4-14-5-7-21(29-2)15(10-14)13-30-22-17(24)11-16(23)12-18(22)25/h4-12H,3,13H2,1-2H3/b6-4+
InChIKeyPFYZJSKDTCPNMX-GQCTYLIASA-N
XLogP6.35
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553077
(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553154
(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553204
(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561137
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540902
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540953
(E)-1-(2-ethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19553169
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557160
(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543550
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554807
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19553058) is (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one is CCn1nccc1C(=O)/C=C/c1ccc(OC)c(COc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is PFYZJSKDTCPNMX-GQCTYLIASA-N. The full InChI is InChI=1S/C22H19Cl3N2O3/c1-3-27-19(8-9-26-27)20(28)6-4-14-5-7-21(29-2)15(10-14)13-30-22-17(24)11-16(23)12-18(22)25/h4-12H,3,13H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 465.76 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19553058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).