3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one

C11H10Cl3NO3 — CID 4612078

IUPAC3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(N)C(Cl)(Cl)Cl)c(O)c1
InChIInChI=1S/C11H10Cl3NO3/c1-18-6-2-3-7(8(16)4-6)9(17)5-10(15)11(12,13)14/h2-5,16H,15H2,1H3
InChIKeyFHQBXNNOHMHTAB-UHFFFAOYSA-N
MW310.56 g/mol
LogP2.80
Rot. Bonds3

About 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one

3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one (PubChem CID 4612078) has the molecular formula C11H10Cl3NO3 and a molecular weight of 310.56 g/mol. Its IUPAC name is 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one
PubChem CID4612078
Molecular FormulaC11H10Cl3NO3
Molecular Weight310.56 g/mol
Exact Mass308.97
IUPAC Name3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(N)C(Cl)(Cl)Cl)c(O)c1
InChIInChI=1S/C11H10Cl3NO3/c1-18-6-2-3-7(8(16)4-6)9(17)5-10(15)11(12,13)14/h2-5,16H,15H2,1H3
InChIKeyFHQBXNNOHMHTAB-UHFFFAOYSA-N
XLogP2.80
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 10802003
(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 12741452
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
ethane;2-hydroxy-4-methoxy-N,N-dimethylbenzamide
CID 144990982
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
(1-aminocyclopropyl)-(2-chloro-4-methoxyphenyl)methanone
CID 116924320
[(E)-but-2-enyl] 2-hydroxy-4-methoxybenzoate
CID 55562993

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one (CID 4612078) is 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one is COc1ccc(C(=O)C=C(N)C(Cl)(Cl)Cl)c(O)c1.
What is the InChIKey of 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one?
The InChIKey is FHQBXNNOHMHTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO3/c1-18-6-2-3-7(8(16)4-6)9(17)5-10(15)11(12,13)14/h2-5,16H,15H2,1H3.
What are the key properties of 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one?
3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one has a molecular weight of 310.56 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trichloro-1-(2-hydroxy-4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 4612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).