1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride

C24H22Cl4N2O3 — CID 70090159

IUPAC1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride
SMILESCC(C)(CN)Oc1cc(Cl)c(Cl)cc1Oc1ncccc1C(=O)C=Cc1ccccc1Cl.Cl
InChIInChI=1S/C24H21Cl3N2O3.ClH/c1-24(2,14-28)32-22-13-19(27)18(26)12-21(22)31-23-16(7-5-11-29-23)20(30)10-9-15-6-3-4-8-17(15)25;/h3-13H,14,28H2,1-2H3;1H
InChIKeyMIBCPWUDBUVWBX-UHFFFAOYSA-N
MW528.26 g/mol
LogP7.27
Rot. Bonds8

About 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride

1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 70090159) has the molecular formula C24H22Cl4N2O3 and a molecular weight of 528.26 g/mol. Its IUPAC name is 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride
PubChem CID70090159
Molecular FormulaC24H22Cl4N2O3
Molecular Weight528.26 g/mol
Exact Mass526.04
IUPAC Name1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride
SMILESCC(C)(CN)Oc1cc(Cl)c(Cl)cc1Oc1ncccc1C(=O)C=Cc1ccccc1Cl.Cl
InChIInChI=1S/C24H21Cl3N2O3.ClH/c1-24(2,14-28)32-22-13-19(27)18(26)12-21(22)31-23-16(7-5-11-29-23)20(30)10-9-15-6-3-4-8-17(15)25;/h3-13H,14,28H2,1-2H3;1H
InChIKeyMIBCPWUDBUVWBX-UHFFFAOYSA-N
XLogP7.27
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.26
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one
CID 54200602
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
(E)-1-(2-methoxy-3-pyridinyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118567668
(E)-3-(2-chlorophenyl)-1-(3-methoxy-4-pyridinyl)prop-2-en-1-one;propane
CID 144973467
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 134104600
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
3-(2-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562115
3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
CID 141139325
2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920562
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
N'-hydroxy-2-(2,4,5-trichlorophenoxy)pyridine-3-carboximidamide
CID 43108551

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride (CID 70090159) is 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride is CC(C)(CN)Oc1cc(Cl)c(Cl)cc1Oc1ncccc1C(=O)C=Cc1ccccc1Cl.Cl.
What is the InChIKey of 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is MIBCPWUDBUVWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N2O3.ClH/c1-24(2,14-28)32-22-13-19(27)18(26)12-21(22)31-23-16(7-5-11-29-23)20(30)10-9-15-6-3-4-8-17(15)25;/h3-13H,14,28H2,1-2H3;1H.
What are the key properties of 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride?
1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 528.26 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-amino-2-methylpropan-2-yl)oxy-4,5-dichlorophenoxy]-3-pyridinyl]-3-(2-chlorophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 70090159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).