(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide

C17H23F2NO3 — CID 111970449

IUPAC(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide
SMILESC/C(=C/C(=O)NCC(C)CC(C)O)c1ccccc1OC(F)F
InChIInChI=1S/C17H23F2NO3/c1-11(8-13(3)21)10-20-16(22)9-12(2)14-6-4-5-7-15(14)23-17(18)19/h4-7,9,11,13,17,21H,8,10H2,1-3H3,(H,20,22)/b12-9-
InChIKeyPXWLBNYDYYYKDI-XFXZXTDPSA-N
MW327.37 g/mol
LogP3.21
Rot. Bonds8

About (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide

(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide (PubChem CID 111970449) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide
PubChem CID111970449
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide
SMILESC/C(=C/C(=O)NCC(C)CC(C)O)c1ccccc1OC(F)F
InChIInChI=1S/C17H23F2NO3/c1-11(8-13(3)21)10-20-16(22)9-12(2)14-6-4-5-7-15(14)23-17(18)19/h4-7,9,11,13,17,21H,8,10H2,1-3H3,(H,20,22)/b12-9-
InChIKeyPXWLBNYDYYYKDI-XFXZXTDPSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide
CID 109478866
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 132970136
(Z)-4-[2-(difluoromethoxy)phenyl]pent-3-en-2-ol
CID 103971139
(E)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxyphenyl)but-2-enamide
CID 111566212
3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
CID 76915986
N-(2-amino-4-methylpentyl)-2-(difluoromethoxy)benzamide
CID 107158740
N-(4-amino-2-methylbutyl)-2-(difluoromethoxy)benzamide
CID 66091129
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
N-(3,3-difluoro-2-hydroxypropyl)-2-(difluoromethoxy)benzamide
CID 103770487
N-(2-bromo-3-methylbutyl)-2-(difluoromethoxy)benzamide
CID 113492971
2-[[[2-(difluoromethoxy)benzoyl]amino]methyl]-3-methylbutanoic acid
CID 65220322
2-(difluoromethoxy)-N-propylbenzamide
CID 60654909

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide?
The IUPAC name of (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide (CID 111970449) is (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide.
What is the SMILES notation for (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide?
The canonical SMILES for (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide is C/C(=C/C(=O)NCC(C)CC(C)O)c1ccccc1OC(F)F.
What is the InChIKey of (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide?
The InChIKey is PXWLBNYDYYYKDI-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-11(8-13(3)21)10-20-16(22)9-12(2)14-6-4-5-7-15(14)23-17(18)19/h4-7,9,11,13,17,21H,8,10H2,1-3H3,(H,20,22)/b12-9-.
What are the key properties of (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide?
(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide has a molecular weight of 327.37 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide is sourced from PubChem (CID 111970449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).