(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C21H19IN2O3 — CID 19543260

IUPAC(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(I)cc1
InChIInChI=1S/C21H19IN2O3/c1-24-13-17(12-23-24)20(25)9-3-15-4-10-21(26-2)16(11-15)14-27-19-7-5-18(22)6-8-19/h3-13H,14H2,1-2H3/b9-3+
InChIKeyOFOGEFIUMKERET-YCRREMRBSA-N
MW474.30 g/mol
LogP4.51
Rot. Bonds7

About (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543260) has the molecular formula C21H19IN2O3 and a molecular weight of 474.30 g/mol. Its IUPAC name is (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543260
Molecular FormulaC21H19IN2O3
Molecular Weight474.30 g/mol
Exact Mass474.04
IUPAC Name(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(I)cc1
InChIInChI=1S/C21H19IN2O3/c1-24-13-17(12-23-24)20(25)9-3-15-4-10-21(26-2)16(11-15)14-27-19-7-5-18(22)6-8-19/h3-13H,14H2,1-2H3/b9-3+
InChIKeyOFOGEFIUMKERET-YCRREMRBSA-N
XLogP4.51
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543465
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543307
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543253
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543396
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one
CID 19543398
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
(E)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543248
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553077
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543321
(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543215

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543260) is (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(I)cc1.
What is the InChIKey of (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is OFOGEFIUMKERET-YCRREMRBSA-N. The full InChI is InChI=1S/C21H19IN2O3/c1-24-13-17(12-23-24)20(25)9-3-15-4-10-21(26-2)16(11-15)14-27-19-7-5-18(22)6-8-19/h3-13H,14H2,1-2H3/b9-3+.
What are the key properties of (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 474.30 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).