1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one

C16H12Cl2N2O4 — CID 2909569

IUPAC1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N2O4/c1-24-16-9-11(20(22)23)3-5-14(16)19-7-6-15(21)12-4-2-10(17)8-13(12)18/h2-9,19H,1H3
InChIKeyXIELKHZNWKAMOF-UHFFFAOYSA-N
MW367.19 g/mol
LogP4.72
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one

1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one (PubChem CID 2909569) has the molecular formula C16H12Cl2N2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
PubChem CID2909569
Molecular FormulaC16H12Cl2N2O4
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N2O4/c1-24-16-9-11(20(22)23)3-5-14(16)19-7-6-15(21)12-4-2-10(17)8-13(12)18/h2-9,19H,1H3
InChIKeyXIELKHZNWKAMOF-UHFFFAOYSA-N
XLogP4.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
(E)-3-(4-chloro-2-nitroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 5343902
2-(2,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2903084
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
3-(2-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 2905603
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
N-(5-chloro-2-methoxyphenyl)-2-iodo-4-nitrobenzamide
CID 60619551
methyl 2-methoxy-4-nitrobenzoate
CID 10798535

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one (CID 2909569) is 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one is COc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one?
The InChIKey is XIELKHZNWKAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4/c1-24-16-9-11(20(22)23)3-5-14(16)19-7-6-15(21)12-4-2-10(17)8-13(12)18/h2-9,19H,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one?
1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one has a molecular weight of 367.19 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one is sourced from PubChem (CID 2909569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).