(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide

C15H19Cl2NO2 — CID 103933535

IUPAC(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
SMILESCC(C)(O)C(C)(C)NC(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H19Cl2NO2/c1-14(2,15(3,4)20)18-13(19)8-5-10-9-11(16)6-7-12(10)17/h5-9,20H,1-4H3,(H,18,19)/b8-5+
InChIKeyYQQNKPPJVRGOOD-VMPITWQZSA-N
MW316.23 g/mol
LogP3.67
Rot. Bonds4

About (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide

(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide (PubChem CID 103933535) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
PubChem CID103933535
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
SMILESCC(C)(O)C(C)(C)NC(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H19Cl2NO2/c1-14(2,15(3,4)20)18-13(19)8-5-10-9-11(16)6-7-12(10)17/h5-9,20H,1-4H3,(H,18,19)/b8-5+
InChIKeyYQQNKPPJVRGOOD-VMPITWQZSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107845891
4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77110999
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
1-(2,5-dichlorophenyl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
CID 103916783
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981592
(E)-3-(4-bromophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933346
(E)-3-(2,5-dichlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55260405
3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112873
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703465
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
N'-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 25394281
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide (CID 103933535) is (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide is CC(C)(O)C(C)(C)NC(=O)/C=C/c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide?
The InChIKey is YQQNKPPJVRGOOD-VMPITWQZSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c1-14(2,15(3,4)20)18-13(19)8-5-10-9-11(16)6-7-12(10)17/h5-9,20H,1-4H3,(H,18,19)/b8-5+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide?
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide has a molecular weight of 316.23 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 103933535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).