(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C14H17Cl2NO2 — CID 115884397

IUPAC(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(O)C(C)(C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO2/c1-9(18)14(2,3)17-13(19)7-5-10-4-6-11(15)12(16)8-10/h4-9,18H,1-3H3,(H,17,19)/b7-5+
InChIKeyOJFJTAFJJGCZDU-FNORWQNLSA-N
MW302.20 g/mol
LogP3.28
Rot. Bonds4

About (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 115884397) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID115884397
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(O)C(C)(C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO2/c1-9(18)14(2,3)17-13(19)7-5-10-4-6-11(15)12(16)8-10/h4-9,18H,1-3H3,(H,17,19)/b7-5+
InChIKeyOJFJTAFJJGCZDU-FNORWQNLSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.28
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-(2,6-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884301
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772179
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
(E)-3-(3,4-dichlorophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861421

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 115884397) is (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CC(O)C(C)(C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is OJFJTAFJJGCZDU-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-9(18)14(2,3)17-13(19)7-5-10-4-6-11(15)12(16)8-10/h4-9,18H,1-3H3,(H,17,19)/b7-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 302.20 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 115884397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).