1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one

C21H15Cl2NO3 — CID 54200602

IUPAC1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(Cl)c(Cl)cc1Oc1ncccc1C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H15Cl2NO3/c1-26-19-12-16(22)17(23)13-20(19)27-21-15(8-5-11-24-21)18(25)10-9-14-6-3-2-4-7-14/h2-13H,1H3
InChIKeyPOYQHCMNHKQCHV-UHFFFAOYSA-N
MW400.26 g/mol
LogP6.09
Rot. Bonds6

About 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one

1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one (PubChem CID 54200602) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one
PubChem CID54200602
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Name1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(Cl)c(Cl)cc1Oc1ncccc1C(=O)C=Cc1ccccc1
InChIInChI=1S/C21H15Cl2NO3/c1-26-19-12-16(22)17(23)13-20(19)27-21-15(8-5-11-24-21)18(25)10-9-14-6-3-2-4-7-14/h2-13H,1H3
InChIKeyPOYQHCMNHKQCHV-UHFFFAOYSA-N
XLogP6.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3-pyridinyl)-3-phenylprop-2-en-1-one
CID 141150600
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
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
2-(4-chloro-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 67533760
(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 71726330
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 54190912
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185234
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one (CID 54200602) is 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one is COc1cc(Cl)c(Cl)cc1Oc1ncccc1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one?
The InChIKey is POYQHCMNHKQCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c1-26-19-12-16(22)17(23)13-20(19)27-21-15(8-5-11-24-21)18(25)10-9-14-6-3-2-4-7-14/h2-13H,1H3.
What are the key properties of 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one?
1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one has a molecular weight of 400.26 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 54200602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).