(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide

C13H15Cl2NO2 — CID 104981592

IUPAC(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO2/c1-2-11(8-17)16-13(18)6-3-9-7-10(14)4-5-12(9)15/h3-7,11,17H,2,8H2,1H3,(H,16,18)/b6-3+/t11-/m0/s1
InChIKeyJZBUKTNVAPRLOA-GQOHGMTASA-N
MW288.17 g/mol
LogP2.89
Rot. Bonds5

About (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide

(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide (PubChem CID 104981592) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
PubChem CID104981592
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO2/c1-2-11(8-17)16-13(18)6-3-9-7-10(14)4-5-12(9)15/h3-7,11,17H,2,8H2,1H3,(H,16,18)/b6-3+/t11-/m0/s1
InChIKeyJZBUKTNVAPRLOA-GQOHGMTASA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.89
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-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
(E)-3-(3,5-dichlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 113351938
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703465
(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 22034692
(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107845891
2-(2,5-dichlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390208
3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112873
(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
CID 78950377
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933535

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide (CID 104981592) is (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide is CC[C@@H](CO)NC(=O)/C=C/c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The InChIKey is JZBUKTNVAPRLOA-GQOHGMTASA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-2-11(8-17)16-13(18)6-3-9-7-10(14)4-5-12(9)15/h3-7,11,17H,2,8H2,1H3,(H,16,18)/b6-3+/t11-/m0/s1.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide has a molecular weight of 288.17 g/mol, XLogP of 2.89, 5 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-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide is sourced from PubChem (CID 104981592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).