(2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide

C20H22FNO2 — CID 110308997

IUPAC(2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide
SMILESCC/C(=C\c1ccccc1)C(=O)NCC(C)(O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO2/c1-3-16(13-15-7-5-4-6-8-15)19(23)22-14-20(2,24)17-9-11-18(21)12-10-17/h4-13,24H,3,14H2,1-2H3,(H,22,23)/b16-13+
InChIKeyYWUVSSDFPKHNBI-DTQAZKPQSA-N
MW327.40 g/mol
LogP3.64
Rot. Bonds6

About (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide

(2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide (PubChem CID 110308997) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide
PubChem CID110308997
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name(2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide
SMILESCC/C(=C\c1ccccc1)C(=O)NCC(C)(O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO2/c1-3-16(13-15-7-5-4-6-8-15)19(23)22-14-20(2,24)17-9-11-18(21)12-10-17/h4-13,24H,3,14H2,1-2H3,(H,22,23)/b16-13+
InChIKeyYWUVSSDFPKHNBI-DTQAZKPQSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.64
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)-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-phenylpent-2-enamide
CID 110308972
N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 95368102
ethyl N-[2-(4-fluorophenyl)-2-hydroxypropyl]carbamate
CID 110291402
(2E)-N-(2-anilino-2-oxoethyl)-2-benzylidenebutanamide
CID 110304578
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide
CID 77225367
(E)-N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide
CID 67097750
(2E)-2-benzylidene-N-(4-methoxybutyl)butanamide
CID 110617152
2-(4-fluorophenoxy)-N-[(2S)-2-hydroxy-2-phenylpropyl]acetamide
CID 95367989
(2E)-2-benzylidene-N-(furan-2-ylmethyl)butanamide
CID 110298754
N'-(3-fluorophenyl)-N-[2-hydroxy-2-(4-phenylphenyl)propyl]oxamide
CID 71781848
N'-(2-fluorophenyl)-N-[2-hydroxy-2-(4-phenylphenyl)propyl]oxamide
CID 90497596
1-(4-fluorophenyl)-N-(2-hydroxy-2-phenylpropyl)cyclobutane-1-carboxamide
CID 111337686

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide?
The IUPAC name of (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide (CID 110308997) is (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide.
What is the SMILES notation for (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide?
The canonical SMILES for (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide is CC/C(=C\c1ccccc1)C(=O)NCC(C)(O)c1ccc(F)cc1.
What is the InChIKey of (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide?
The InChIKey is YWUVSSDFPKHNBI-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-3-16(13-15-7-5-4-6-8-15)19(23)22-14-20(2,24)17-9-11-18(21)12-10-17/h4-13,24H,3,14H2,1-2H3,(H,22,23)/b16-13+.
What are the key properties of (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide?
(2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide has a molecular weight of 327.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-N-[2-(4-fluorophenyl)-2-hydroxypropyl]butanamide is sourced from PubChem (CID 110308997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).