(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide

C19H19ClFNO — CID 6282453

IUPAC(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCCC(C)c1ccc(NC(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H19ClFNO/c1-3-13(2)14-7-9-15(10-8-14)22-19(23)12-11-16-17(20)5-4-6-18(16)21/h4-13H,3H2,1-2H3,(H,22,23)/b12-11+
InChIKeyFYICAXRDIGRULK-VAWYXSNFSA-N
MW331.82 g/mol
LogP5.64
Rot. Bonds5

About (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide

(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide (PubChem CID 6282453) has the molecular formula C19H19ClFNO and a molecular weight of 331.82 g/mol. Its IUPAC name is (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
PubChem CID6282453
Molecular FormulaC19H19ClFNO
Molecular Weight331.82 g/mol
Exact Mass331.11
IUPAC Name(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCCC(C)c1ccc(NC(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H19ClFNO/c1-3-13(2)14-7-9-15(10-8-14)22-19(23)12-11-16-17(20)5-4-6-18(16)21/h4-13H,3H2,1-2H3,(H,22,23)/b12-11+
InChIKeyFYICAXRDIGRULK-VAWYXSNFSA-N
XLogP5.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 6282671
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6261465
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 6031428
(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599
(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 896275
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide (CID 6282453) is (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide is CCC(C)c1ccc(NC(=O)/C=C/c2c(F)cccc2Cl)cc1.
What is the InChIKey of (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The InChIKey is FYICAXRDIGRULK-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19ClFNO/c1-3-13(2)14-7-9-15(10-8-14)22-19(23)12-11-16-17(20)5-4-6-18(16)21/h4-13H,3H2,1-2H3,(H,22,23)/b12-11+.
What are the key properties of (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide has a molecular weight of 331.82 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6282453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).